/8H2O/8h2O-BF3/water CONF122

Title:	/8H2O/8h2O-BF3/water CONF122_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495841
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/water CONF122_orca
B	0.522100	-1.835243	-0.565991
F	-0.574094	-2.587463	-0.978956
F	1.652377	-2.626654	-0.379878
F	0.810470	-0.845570	-1.526332
O	0.161985	-1.221318	0.748219
H	0.830896	-0.532022	1.137437
H	-0.825466	-0.859773	0.841153
H	0.243370	1.135220	-1.644008
H	-2.912139	0.083934	-2.182370
O	-2.160292	-0.387062	0.996475
H	-2.451506	-0.056089	0.120988
O	1.773809	0.476005	1.671660
H	1.309824	1.317575	1.459922
H	-2.104633	0.421399	1.566000
H	2.532327	0.439592	1.046590
O	-0.297862	1.929356	-1.545137
H	-1.212089	1.586667	-1.536812
O	-2.815282	0.713313	-1.458439
H	-3.620444	1.243486	-1.473984
O	0.260587	2.615333	0.975750
H	0.047716	2.412969	0.028360
H	0.619623	3.508611	0.989062
O	3.766521	0.236679	-0.217759
H	3.182845	0.129916	-0.982735
H	4.055728	-0.665835	-0.038177
O	-1.893564	1.855898	2.450668
H	-1.523308	1.570877	3.292439
H	-1.128208	2.222931	1.957901

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	O5	1.494568
B1	F3	1.392299
B1	F4	1.408852
B1	F2	1.392127
O5	H6	1.036369
O5	H7	1.055657
H8	O16	0.966105
H9	O18	0.964145
O10	H11	0.980217
O10	H14	0.990488
O12	H15	0.983559
O12	H13	0.984050
O16	H17	0.976379
O18	H19	0.964163
O20	H22	0.962824
O20	H21	0.991874
O23	H25	0.964584
O23	H24	0.968124
O26	H28	0.981480
O26	H27	0.962759

Solvation input


CPCM Dielectric	-0.08546213Eh
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	-934.31400263	Eh
Nuclear Repulsion	938.95638326	Eh
Electronic Energy	-1873.27038589	Eh
One Electron Energy	-3166.21149274	Eh
Two Electron Energy	1292.94110685	Eh
Potential Energy	-1862.80058586	Eh
Kinetic Energy	928.48658323	Eh
Virial Ratio	2.00627626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.99014	4.60485	-1.38529
y	21.36129	-17.96588	3.39541
z	7.36414	-7.96428	-0.60014
μ [Debye]			9.44509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31400263	Eh
Dispersion correction	-0.01166729	Eh
Final Single Point Energy	-934.2310107	Eh
CPCM Dielectric	-0.08546213	Eh
Nuclear Repulsion	938.95638326	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF122_orca
B	0.521709	-1.838838	-0.559315
F	-0.561002	-2.605354	-0.970472
F	1.659131	-2.616919	-0.380740
F	0.793533	-0.849667	-1.522370
O	0.161883	-1.225561	0.753370
H	0.831393	-0.533220	1.139698
H	-0.824992	-0.860861	0.844345
H	0.239664	1.140725	-1.637267
H	-2.909751	0.088428	-2.185970
O	-2.158779	-0.387470	0.995345
H	-2.446767	-0.055488	0.119956
O	1.770376	0.476341	1.667243
H	1.305687	1.319753	1.464316
H	-2.104446	0.420553	1.566135
H	2.525861	0.443381	1.039878
O	-0.297714	1.936610	-1.546799
H	-1.212302	1.596197	-1.540433
O	-2.811970	0.715120	-1.460832
H	-3.615550	1.246316	-1.475592
O	0.257891	2.617074	0.974227
H	0.049113	2.416554	0.025919
H	0.616088	3.510413	0.990234
O	3.764270	0.224908	-0.215010
H	3.191715	0.137527	-0.985992
H	4.056102	-0.678823	-0.050853
O	-1.895293	1.853943	2.452366
H	-1.522738	1.568527	3.292720
H	-1.131799	2.222580	1.957959

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	O5	1.492892
B1	F3	1.389614
B1	F4	1.407062
B1	F2	1.388834
O5	H6	1.037704
O5	H7	1.056033
H8	O16	0.964569
H9	O18	0.963395
O10	H11	0.979518
O10	H14	0.990785
O12	H15	0.982563
O12	H13	0.984103
O16	H17	0.975906
O18	H19	0.963394
O20	H22	0.962609
O20	H21	0.991506
O23	H25	0.963765
O23	H24	0.964297
O26	H28	0.981455
O26	H27	0.962525

Solvation input


CPCM Dielectric	-0.08560946Eh
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	-934.31407067	Eh
Nuclear Repulsion	939.22424583	Eh
Electronic Energy	-1873.53831651	Eh
One Electron Energy	-3166.76159055	Eh
Two Electron Energy	1293.22327404	Eh
Potential Energy	-1862.83368280	Eh
Kinetic Energy	928.51961212	Eh
Virial Ratio	2.00624053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98841	4.61313	-1.37528
y	21.41685	-17.98364	3.43321
z	7.31893	-7.92359	-0.60466
μ [Debye]			9.52545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31407067	Eh
Dispersion correction	-0.01166182	Eh
Final Single Point Energy	-934.23111742	Eh
CPCM Dielectric	-0.08560946	Eh
Nuclear Repulsion	939.22424583	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF122_orca
B	0.522526	-1.848812	-0.547508
F	-0.537019	-2.645204	-0.950393
F	1.676500	-2.599900	-0.379314
F	0.757700	-0.855306	-1.514227
O	0.161235	-1.237854	0.763645
H	0.830250	-0.537334	1.144716
H	-0.825348	-0.868425	0.849634
H	0.235882	1.152332	-1.629190
H	-2.903592	0.098154	-2.193118
O	-2.155045	-0.387338	0.994248
H	-2.438528	-0.053119	0.119001
O	1.760331	0.476289	1.657568
H	1.302062	1.321544	1.448641
H	-2.102058	0.419469	1.567507
H	2.519837	0.432640	1.036364
O	-0.295497	1.952284	-1.549798
H	-1.211362	1.616120	-1.548127
O	-2.804656	0.720784	-1.465319
H	-3.606787	1.253155	-1.478022
O	0.252174	2.623191	0.973340
H	0.039875	2.427885	0.024895
H	0.608190	3.517155	0.992587
O	3.763933	0.208674	-0.210590
H	3.209571	0.157062	-0.995595
H	4.050437	-0.700130	-0.069342
O	-1.898488	1.851026	2.455731
H	-1.523042	1.565213	3.294505
H	-1.137741	2.223230	1.960266

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	O5	1.490947
B1	F3	1.387112
B1	F4	1.406025
B1	F2	1.385349
O5	H6	1.040925
O5	H7	1.056985
H8	O16	0.963634
H9	O18	0.962885
O10	H11	0.978837
O10	H14	0.991146
O12	H15	0.982165
O12	H13	0.983929
O16	H17	0.975611
O18	H19	0.962805
O20	H22	0.962439
O20	H21	0.991344
O23	H25	0.963307
O23	H24	0.962400
O26	H28	0.981202
O26	H27	0.962388

Solvation input


CPCM Dielectric	-0.08588663Eh
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	-934.31404268	Eh
Nuclear Repulsion	939.14453367	Eh
Electronic Energy	-1873.45857636	Eh
One Electron Energy	-3166.65780214	Eh
Two Electron Energy	1293.19922578	Eh
Potential Energy	-1862.86847957	Eh
Kinetic Energy	928.55443689	Eh
Virial Ratio	2.00620277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.99429	4.63414	-1.36015
y	21.52705	-18.03866	3.48839
z	7.21006	-7.84202	-0.63196
μ [Debye]			9.65156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31404268	Eh
Dispersion correction	-0.01164315	Eh
Final Single Point Energy	-934.23120527	Eh
CPCM Dielectric	-0.08588663	Eh
Nuclear Repulsion	939.14453367	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF122_orca
B	0.526400	-1.864779	-0.534381
F	-0.505268	-2.700221	-0.930100
F	1.701920	-2.583385	-0.373588
F	0.721158	-0.864659	-1.504782
O	0.158673	-1.258189	0.776483
H	0.825285	-0.546380	1.151379
H	-0.827304	-0.882612	0.854715
H	0.229500	1.167829	-1.624478
H	-2.896945	0.112318	-2.199735
O	-2.151167	-0.386612	0.994050
H	-2.430159	-0.048921	0.119069
O	1.747464	0.472713	1.641780
H	1.288876	1.319476	1.438263
H	-2.097555	0.418416	1.570257
H	2.507555	0.428614	1.021200
O	-0.295983	1.972828	-1.555317
H	-1.213471	1.641221	-1.555954
O	-2.798041	0.730487	-1.468025
H	-3.599989	1.263184	-1.478011
O	0.244946	2.631712	0.971225
H	0.036848	2.443141	0.020343
H	0.599714	3.526113	0.997610
O	3.769744	0.189979	-0.200146
H	3.241582	0.188710	-1.008489
H	4.036240	-0.729831	-0.089593
O	-1.901569	1.849298	2.459001
H	-1.522646	1.565730	3.297035
H	-1.144439	2.226638	1.962317

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	O5	1.490483
B1	F3	1.387118
B1	F4	1.407071
B1	F2	1.385242
O5	H6	1.044792
O5	H7	1.057983
H8	O16	0.963815
H9	O18	0.962972
O10	H11	0.978501
O10	H14	0.991443
O12	H15	0.982244
O12	H13	0.984241
O16	H17	0.975576
O18	H19	0.962801
O20	H22	0.962554
O20	H21	0.991484
O23	H25	0.963998
O23	H24	0.965596
O26	H28	0.980982
O26	H27	0.962442

Solvation input


CPCM Dielectric	-0.08637193Eh
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	-934.31375823	Eh
Nuclear Repulsion	938.15193628	Eh
Electronic Energy	-1872.46569451	Eh
One Electron Energy	-3164.73365145	Eh
Two Electron Energy	1292.26795694	Eh
Potential Energy	-1862.84497162	Eh
Kinetic Energy	928.53121340	Eh
Virial Ratio	2.00622763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.04438	4.68817	-1.35620
y	21.70746	-18.13015	3.57731
z	7.07937	-7.74745	-0.66808
μ [Debye]			9.87147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31375823	Eh
Dispersion correction	-0.01160657	Eh
Final Single Point Energy	-934.23118459	Eh
CPCM Dielectric	-0.08637193	Eh
Nuclear Repulsion	938.15193628	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF122_orca
B	0.530833	-1.870767	-0.533002
F	-0.496387	-2.711147	-0.932483
F	1.707844	-2.586275	-0.366414
F	0.728003	-0.870761	-1.502656
O	0.157035	-1.264827	0.777626
H	0.823057	-0.551215	1.151565
H	-0.828087	-0.886627	0.853107
H	0.229723	1.172432	-1.627920
H	-2.897021	0.118127	-2.198420
O	-2.150818	-0.385946	0.993990
H	-2.430295	-0.046931	0.119536
O	1.743197	0.469845	1.637678
H	1.285441	1.316459	1.431676
H	-2.095786	0.418434	1.570909
H	2.505310	0.423895	1.018730
O	-0.296471	1.977132	-1.556652
H	-1.214021	1.645055	-1.556783
O	-2.798597	0.735931	-1.465990
H	-3.601622	1.267556	-1.474879
O	0.243996	2.633757	0.971160
H	0.034051	2.447567	0.020088
H	0.599647	3.527852	0.999163
O	3.767387	0.194441	-0.203800
H	3.238716	0.183985	-1.007666
H	4.034077	-0.723187	-0.086926
O	-1.901161	1.850226	2.459412
H	-1.522075	1.569111	3.298290
H	-1.144610	2.228708	1.962777

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	O5	1.491521
B1	F3	1.387465
B1	F4	1.406811
B1	F2	1.386003
O5	H6	1.045303
O5	H7	1.057922
H8	O16	0.964107
H9	O18	0.963236
O10	H11	0.978626
O10	H14	0.991409
O12	H15	0.982865
O12	H13	0.984242
O16	H17	0.975794
O18	H19	0.963096
O20	H22	0.962641
O20	H21	0.991606
O23	H25	0.962717
O23	H24	0.962187
O26	H28	0.980951
O26	H27	0.962522

Solvation input


CPCM Dielectric	-0.08643236Eh
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	-934.31367527	Eh
Nuclear Repulsion	937.72066463	Eh
Electronic Energy	-1872.03433990	Eh
One Electron Energy	-3163.87139765	Eh
Two Electron Energy	1291.83705775	Eh
Potential Energy	-1862.85450170	Eh
Kinetic Energy	928.54082644	Eh
Virial Ratio	2.00621712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.09938	4.73307	-1.36632
y	21.76303	-18.17577	3.58726
z	7.06639	-7.73194	-0.66556
μ [Debye]			9.90265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31367527	Eh
Dispersion correction	-0.01159644	Eh
Final Single Point Energy	-934.23121983	Eh
CPCM Dielectric	-0.08643236	Eh
Nuclear Repulsion	937.72066463	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF122_orca
B	0.541365	-1.885483	-0.528913
F	-0.477870	-2.732141	-0.937563
F	1.718935	-2.597029	-0.348276
F	0.745851	-0.886283	-1.496411
O	0.154035	-1.279316	0.779898
H	0.819350	-0.562041	1.150994
H	-0.828739	-0.894874	0.849903
H	0.230673	1.182742	-1.635732
H	-2.898974	0.130575	-2.193852
O	-2.149332	-0.384733	0.993626
H	-2.429864	-0.043471	0.120276
O	1.732422	0.463903	1.630497
H	1.274866	1.310363	1.423674
H	-2.092014	0.418649	1.571582
H	2.496587	0.418336	1.013061
O	-0.298068	1.985595	-1.560505
H	-1.215191	1.651423	-1.558599
O	-2.800411	0.747797	-1.460628
H	-3.604830	1.277948	-1.467284
O	0.241360	2.638253	0.969651
H	0.030173	2.455419	0.018162
H	0.599236	3.531449	1.000467
O	3.762572	0.199077	-0.201344
H	3.242956	0.196919	-1.011178
H	4.021532	-0.721952	-0.092631
O	-1.900172	1.852923	2.460179
H	-1.520244	1.575919	3.300153
H	-1.144856	2.232884	1.962870

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	O5	1.493469
B1	F3	1.387659
B1	F4	1.405798
B1	F2	1.386602
O5	H6	1.046346
O5	H7	1.057611
H8	O16	0.964261
H9	O18	0.963481
O10	H11	0.978723
O10	H14	0.991333
O12	H15	0.983490
O12	H13	0.984189
O16	H17	0.976109
O18	H19	0.963428
O20	H22	0.962717
O20	H21	0.991645
O23	H25	0.962898
O23	H24	0.962204
O26	H28	0.980912
O26	H27	0.962618

Solvation input


CPCM Dielectric	-0.08673065Eh
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	-934.31347009	Eh
Nuclear Repulsion	936.81329278	Eh
Electronic Energy	-1871.12676287	Eh
One Electron Energy	-3162.06983445	Eh
Two Electron Energy	1290.94307158	Eh
Potential Energy	-1862.84783055	Eh
Kinetic Energy	928.53436045	Eh
Virial Ratio	2.00622390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.21945	4.84049	-1.37896
y	21.90797	-18.27986	3.62811
z	7.00582	-7.69957	-0.69375
μ [Debye]			10.02191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31347009	Eh
Dispersion correction	-0.01157307	Eh
Final Single Point Energy	-934.23123717	Eh
CPCM Dielectric	-0.08673065	Eh
Nuclear Repulsion	936.81329278	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF122_orca
B	0.541365	-1.885483	-0.528913
F	-0.477870	-2.732141	-0.937563
F	1.718935	-2.597029	-0.348276
F	0.745851	-0.886283	-1.496411
O	0.154035	-1.279316	0.779898
H	0.819350	-0.562041	1.150994
H	-0.828739	-0.894874	0.849903
H	0.230673	1.182742	-1.635732
H	-2.898974	0.130575	-2.193852
O	-2.149332	-0.384733	0.993626
H	-2.429864	-0.043471	0.120276
O	1.732422	0.463903	1.630497
H	1.274866	1.310363	1.423674
H	-2.092014	0.418649	1.571582
H	2.496587	0.418336	1.013061
O	-0.298068	1.985595	-1.560505
H	-1.215191	1.651423	-1.558599
O	-2.800411	0.747797	-1.460628
H	-3.604830	1.277948	-1.467284
O	0.241360	2.638253	0.969651
H	0.030173	2.455419	0.018162
H	0.599236	3.531449	1.000467
O	3.762572	0.199077	-0.201344
H	3.242956	0.196919	-1.011178
H	4.021532	-0.721952	-0.092631
O	-1.900172	1.852923	2.460179
H	-1.520244	1.575919	3.300153
H	-1.144856	2.232884	1.962870

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	O5	1.493469
B1	F3	1.387659
B1	F4	1.405798
B1	F2	1.386602
O5	H6	1.046346
O5	H7	1.057611
H8	O16	0.964261
H9	O18	0.963481
O10	H11	0.978723
O10	H14	0.991333
O12	H15	0.983490
O12	H13	0.984189
O16	H17	0.976109
O18	H19	0.963428
O20	H22	0.962717
O20	H21	0.991645
O23	H25	0.962898
O23	H24	0.962204
O26	H28	0.980912
O26	H27	0.962618

Solvation input


CPCM Dielectric	-0.08672996Eh
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	-934.31342009	Eh
Nuclear Repulsion	936.81329278	Eh
Electronic Energy	-1871.12671287	Eh
One Electron Energy	-3162.06689836	Eh
Two Electron Energy	1290.94018549	Eh
Potential Energy	-1862.84454442	Eh
Kinetic Energy	928.53112434	Eh
Virial Ratio	2.00622736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.21945	4.84062	-1.37883
y	21.90797	-18.27973	3.62825
z	7.00582	-7.69959	-0.69378
μ [Debye]			10.02213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31342009	Eh
Dispersion correction	-0.01157307	Eh
Final Single Point Energy	-934.23118716	Eh
CPCM Dielectric	-0.08672996	Eh
Nuclear Repulsion	936.81329278	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