/3H2O/3Agua-BF3/water CONF2

Title:	/3H2O/3Agua-BF3/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495975
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H6BF3O3
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.111513	-0.849625	0.377011
F	0.377743	-2.040261	0.934453
F	-0.006031	-0.864182	-0.980311
F	-0.970006	-0.219757	0.940895
O	1.360974	0.106021	0.673075
H	1.183815	1.022357	0.167258
H	1.410823	0.257075	1.624995
H	1.335205	2.257536	-1.405906
O	-1.591422	1.480662	-1.248772
H	-1.382395	0.625740	-1.643314
H	-2.029415	1.275418	-0.416111
O	0.840041	2.224297	-0.583616
H	-0.113174	2.068425	-0.838522

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.341355
B1	O5	1.600645
B1	F3	1.362480
B1	F4	1.372728
O5	H6	1.061559
O5	H7	0.965119
H8	O12	0.960444
O9	H11	0.962958
O9	H10	0.964493
O12	H13	0.998945

Solvation input


CPCM Dielectric	-0.03786263Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85437349	Eh
Nuclear Repulsion	367.01893606	Eh
Electronic Energy	-919.87330956	Eh
One Electron Energy	-1498.45590700	Eh
Two Electron Energy	578.58259744	Eh
Potential Energy	-1102.43966929	Eh
Kinetic Energy	549.58529579	Eh
Virial Ratio	2.00594826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.85888	-0.31460	0.54428
y	10.63580	-9.18974	1.44607
z	-3.48776	3.36608	-0.12168
μ [Debye]			3.93951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85437349	Eh
Dispersion correction	-0.00443045	Eh
Final Single Point Energy	-552.80665912	Eh
CPCM Dielectric	-0.03786263	Eh
Nuclear Repulsion	367.01893606	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.125140	-0.868584	0.401306
F	0.432935	-2.062839	0.965933
F	0.009810	-0.935872	-0.966065
F	-0.991473	-0.295489	0.979711
O	1.347958	0.108411	0.663148
H	1.190411	1.024781	0.162228
H	1.438445	0.283882	1.613410
H	1.347539	2.251103	-1.383698
O	-1.641926	1.549863	-1.291357
H	-1.415252	0.696861	-1.678575
H	-2.044174	1.321556	-0.445633
O	0.834942	2.220074	-0.568075
H	-0.106665	2.049957	-0.851212

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.356387
B1	O5	1.586936
B1	F3	1.373875
B1	F4	1.381960
O5	H6	1.056161
O5	H7	0.970554
H8	O12	0.963825
O9	H11	0.963938
O9	H10	0.963811
O12	H13	0.997863

Solvation input


CPCM Dielectric	-0.04158044Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85626086	Eh
Nuclear Repulsion	362.68626559	Eh
Electronic Energy	-915.54252645	Eh
One Electron Energy	-1489.79430773	Eh
Two Electron Energy	574.25178128	Eh
Potential Energy	-1102.35589827	Eh
Kinetic Energy	549.49963742	Eh
Virial Ratio	2.00610851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80681	-0.14074	0.66606
y	10.96191	-9.33666	1.62525
z	-3.67358	3.51492	-0.15866
μ [Debye]			4.48270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85626086	Eh
Dispersion correction	-0.00435532	Eh
Final Single Point Energy	-552.81167143	Eh
CPCM Dielectric	-0.04158044	Eh
Nuclear Repulsion	362.68626559	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.150444	-0.901283	0.434974
F	0.521283	-2.099492	1.000758
F	0.014209	-1.007975	-0.937814
F	-0.990115	-0.389323	1.041616
O	1.319146	0.108699	0.656383
H	1.158659	1.030639	0.169164
H	1.470413	0.305213	1.600430
H	1.366164	2.226808	-1.368142
O	-1.673219	1.628380	-1.334952
H	-1.481381	0.779517	-1.749218
H	-2.075877	1.377391	-0.495551
O	0.841006	2.217668	-0.557651
H	-0.093020	2.067451	-0.858892

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.375986
B1	O5	1.560433
B1	F3	1.383651
B1	F4	1.389602
O5	H6	1.055041
O5	H7	0.976076
H8	O12	0.965800
O9	H11	0.964221
O9	H10	0.963839
O12	H13	0.992832

Solvation input


CPCM Dielectric	-0.04573447Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85598096	Eh
Nuclear Repulsion	358.43348065	Eh
Electronic Energy	-911.28946161	Eh
One Electron Energy	-1481.40769947	Eh
Two Electron Energy	570.11823785	Eh
Potential Energy	-1102.30022174	Eh
Kinetic Energy	549.44424078	Eh
Virial Ratio	2.00620944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61854	0.07096	0.68950
y	11.37400	-9.52703	1.84697
z	-3.96155	3.70309	-0.25846
μ [Debye]			5.05398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85598096	Eh
Dispersion correction	-0.00425554	Eh
Final Single Point Energy	-552.81416007	Eh
CPCM Dielectric	-0.04573447	Eh
Nuclear Repulsion	358.43348065	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.175615	-0.930732	0.464779
F	0.592437	-2.124528	1.032662
F	0.024122	-1.059062	-0.906164
F	-0.985265	-0.466873	1.076503
O	1.300836	0.104032	0.659382
H	1.141147	1.022547	0.154673
H	1.478251	0.319652	1.592615
H	1.380822	2.216558	-1.355010
O	-1.690961	1.688918	-1.361272
H	-1.541029	0.843341	-1.804369
H	-2.107080	1.429178	-0.531891
O	0.844182	2.213945	-0.551915
H	-0.085348	2.086713	-0.868900

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386139
B1	O5	1.541016
B1	F3	1.385245
B1	F4	1.391766
O5	H6	1.060142
O5	H7	0.974111
H8	O12	0.965894
O9	H11	0.963583
O9	H10	0.966341
O12	H13	0.990300

Solvation input


CPCM Dielectric	-0.04847105Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85543051	Eh
Nuclear Repulsion	355.87522530	Eh
Electronic Energy	-908.73065581	Eh
One Electron Energy	-1476.40639291	Eh
Two Electron Energy	567.67573710	Eh
Potential Energy	-1102.29075518	Eh
Kinetic Energy	549.43532467	Eh
Virial Ratio	2.00622477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42326	0.23609	0.65934
y	11.70214	-9.68079	2.02135
z	-4.21095	3.84112	-0.36983
μ [Debye]			5.48544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85543051	Eh
Dispersion correction	-0.00417543	Eh
Final Single Point Energy	-552.81495594	Eh
CPCM Dielectric	-0.04847105	Eh
Nuclear Repulsion	355.8752253	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.196903	-0.957018	0.485751
F	0.652780	-2.137832	1.058936
F	0.030817	-1.097643	-0.880079
F	-0.977292	-0.531482	1.096526
O	1.286357	0.102566	0.664330
H	1.113961	1.020195	0.148613
H	1.480096	0.322328	1.589075
H	1.391364	2.207021	-1.349832
O	-1.701298	1.737223	-1.379484
H	-1.579822	0.897746	-1.841908
H	-2.127187	1.475368	-0.555544
O	0.844753	2.204271	-0.554143
H	-0.083694	2.100938	-0.881151

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.389491
B1	O5	1.530202
B1	F3	1.383059
B1	F4	1.390274
O5	H6	1.066643
O5	H7	0.970043
H8	O12	0.965356
O9	H11	0.963757
O9	H10	0.966082
O12	H13	0.989760

Solvation input


CPCM Dielectric	-0.05004938Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85518660	Eh
Nuclear Repulsion	354.44046689	Eh
Electronic Energy	-907.29565349	Eh
One Electron Energy	-1473.61671109	Eh
Two Electron Energy	566.32105759	Eh
Potential Energy	-1102.30985718	Eh
Kinetic Energy	549.45467058	Eh
Virial Ratio	2.00618889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24876	0.36018	0.60894
y	11.96109	-9.81181	2.14928
z	-4.38953	3.93479	-0.45474
μ [Debye]			5.79452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.8551866	Eh
Dispersion correction	-0.00411862	Eh
Final Single Point Energy	-552.81532078	Eh
CPCM Dielectric	-0.05004938	Eh
Nuclear Repulsion	354.44046689	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.204029	-0.970599	0.493242
F	0.677622	-2.134035	1.079290
F	0.035700	-1.122038	-0.868533
F	-0.974231	-0.557857	1.094243
O	1.278698	0.101693	0.664926
H	1.104131	1.018353	0.137143
H	1.481778	0.322221	1.586040
H	1.392656	2.205552	-1.342956
O	-1.701479	1.759388	-1.383066
H	-1.591065	0.928258	-1.859597
H	-2.129970	1.493982	-0.561131
O	0.839026	2.194095	-0.552842
H	-0.089149	2.104666	-0.885673

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386119
B1	O5	1.527809
B1	F3	1.380471
B1	F4	1.385588
O5	H6	1.072051
O5	H7	0.968672
H8	O12	0.964841
O9	H11	0.964169
O9	H10	0.964391
O12	H13	0.990092

Solvation input


CPCM Dielectric	-0.05040384Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85532026	Eh
Nuclear Repulsion	354.38058360	Eh
Electronic Energy	-907.23590387	Eh
One Electron Energy	-1473.54074626	Eh
Two Electron Energy	566.30484239	Eh
Potential Energy	-1102.34336004	Eh
Kinetic Energy	549.48803978	Eh
Virial Ratio	2.00612803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18008	0.39766	0.57774
y	12.07567	-9.86618	2.20949
z	-4.46609	3.95609	-0.50999
μ [Debye]			5.94787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85532026	Eh
Dispersion correction	-0.00410071	Eh
Final Single Point Energy	-552.8155292	Eh
CPCM Dielectric	-0.05040384	Eh
Nuclear Repulsion	354.3805836	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.204939	-0.978866	0.496202
F	0.695811	-2.125217	1.092333
F	0.037019	-1.138841	-0.863112
F	-0.979601	-0.580135	1.090830
O	1.270728	0.105897	0.660800
H	1.088488	1.028183	0.135177
H	1.487749	0.316244	1.581346
H	1.393337	2.200895	-1.340553
O	-1.691328	1.772078	-1.381073
H	-1.592029	0.945498	-1.865559
H	-2.128378	1.509222	-0.563503
O	0.834750	2.186580	-0.553979
H	-0.093739	2.102138	-0.887822

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.382190
B1	O5	1.529611
B1	F3	1.378957
B1	F4	1.384090
O5	H6	1.077081
O5	H7	0.968891
H8	O12	0.964844
O9	H11	0.963601
O9	H10	0.963235
O12	H13	0.990290

Solvation input


CPCM Dielectric	-0.05050767Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85539958	Eh
Nuclear Repulsion	354.53283249	Eh
Electronic Energy	-907.38823207	Eh
One Electron Energy	-1473.88142915	Eh
Two Electron Energy	566.49319708	Eh
Potential Energy	-1102.36640947	Eh
Kinetic Energy	549.51100989	Eh
Virial Ratio	2.00608612

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15004	0.39016	0.54020
y	12.14595	-9.89745	2.24850
z	-4.50055	3.95431	-0.54624
μ [Debye]			6.03961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85539958	Eh
Dispersion correction	-0.00409603	Eh
Final Single Point Energy	-552.81565246	Eh
CPCM Dielectric	-0.05050767	Eh
Nuclear Repulsion	354.53283249	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.206115	-0.989422	0.498268
F	0.711806	-2.113563	1.116858
F	0.047000	-1.171939	-0.860472
F	-0.987659	-0.599632	1.078183
O	1.261252	0.108862	0.655000
H	1.080655	1.037102	0.124329
H	1.491638	0.313304	1.573771
H	1.393602	2.200695	-1.332794
O	-1.678840	1.788834	-1.373496
H	-1.600524	0.968707	-1.876444
H	-2.124963	1.522753	-0.561619
O	0.828420	2.179768	-0.550723
H	-0.100755	2.098206	-0.889775

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.379156
B1	O5	1.531048
B1	F3	1.380147
B1	F4	1.383233
O5	H6	1.084369
O5	H7	0.969028
H8	O12	0.965144
O9	H11	0.963830
O9	H10	0.965245
O12	H13	0.992459

Solvation input


CPCM Dielectric	-0.05085750Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85534052	Eh
Nuclear Repulsion	354.48709684	Eh
Electronic Energy	-907.34243737	Eh
One Electron Energy	-1473.85000922	Eh
Two Electron Energy	566.50757185	Eh
Potential Energy	-1102.37128156	Eh
Kinetic Energy	549.51594103	Eh
Virial Ratio	2.00607698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11271	0.37949	0.49220
y	12.23959	-9.93431	2.30528
z	-4.54203	3.93330	-0.60873
μ [Debye]			6.18819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85534052	Eh
Dispersion correction	-0.00408801	Eh
Final Single Point Energy	-552.81571007	Eh
CPCM Dielectric	-0.0508575	Eh
Nuclear Repulsion	354.48709684	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.209236	-0.999839	0.499041
F	0.719928	-2.105563	1.144221
F	0.067655	-1.210411	-0.860445
F	-0.996279	-0.612101	1.057848
O	1.252805	0.109990	0.648146
H	1.071629	1.045944	0.115422
H	1.493502	0.309139	1.565043
H	1.390363	2.202384	-1.329115
O	-1.669717	1.805105	-1.365591
H	-1.604309	0.991019	-1.877648
H	-2.120845	1.537027	-0.557028
O	0.822693	2.176605	-0.548996
H	-0.108913	2.094378	-0.889815

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.378292
B1	O5	1.530683
B1	F3	1.382963
B1	F4	1.384150
O5	H6	1.092076
O5	H7	0.968657
H6	O12	1.334846
H8	O12	0.965142
O9	H11	0.963928
O9	H10	0.963959
O12	H13	0.995394

Solvation input


CPCM Dielectric	-0.05137330Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85523099	Eh
Nuclear Repulsion	354.25133846	Eh
Electronic Energy	-907.10656945	Eh
One Electron Energy	-1473.41601126	Eh
Two Electron Energy	566.30944181	Eh
Potential Energy	-1102.37175989	Eh
Kinetic Energy	549.51652890	Eh
Virial Ratio	2.00607571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06893	0.38243	0.45137
y	12.33577	-9.97365	2.36212
z	-4.56215	3.91247	-0.64969
μ [Debye]			6.33181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85523099	Eh
Dispersion correction	-0.00408077	Eh
Final Single Point Energy	-552.81573819	Eh
CPCM Dielectric	-0.0513733	Eh
Nuclear Repulsion	354.25133846	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF2_orca
B	0.209236	-0.999839	0.499041
F	0.719928	-2.105563	1.144221
F	0.067655	-1.210411	-0.860445
F	-0.996279	-0.612101	1.057848
O	1.252805	0.109990	0.648146
H	1.071629	1.045944	0.115422
H	1.493502	0.309139	1.565043
H	1.390363	2.202384	-1.329115
O	-1.669717	1.805105	-1.365591
H	-1.604309	0.991019	-1.877648
H	-2.120845	1.537027	-0.557028
O	0.822693	2.176605	-0.548996
H	-0.108913	2.094378	-0.889815

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.378292
B1	O5	1.530683
B1	F3	1.382963
B1	F4	1.384150
O5	H6	1.092076
O5	H7	0.968657
H6	O12	1.334846
H8	O12	0.965142
O9	H11	0.963928
O9	H10	0.963959
O12	H13	0.995394

Solvation input


CPCM Dielectric	-0.05137599Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-552.85520671	Eh
Nuclear Repulsion	354.25133846	Eh
Electronic Energy	-907.10654517	Eh
One Electron Energy	-1473.41485940	Eh
Two Electron Energy	566.30831422	Eh
Potential Energy	-1102.37016200	Eh
Kinetic Energy	549.51495529	Eh
Virial Ratio	2.00607855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06893	0.38227	0.45120
y	12.33577	-9.97331	2.36246
z	-4.56215	3.91203	-0.65013
μ [Debye]			6.33284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85520671	Eh
Dispersion correction	-0.00408077	Eh
Final Single Point Energy	-552.81571391	Eh
CPCM Dielectric	-0.05137599	Eh
Nuclear Repulsion	354.25133846	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances