/7H2O/7H2O-solo/gas CONF34

Title:	/7H2O/7H2O-solo/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496247
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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]

21
/7H2O/7H2O-solo/gas CONF34_orca
O	-1.554644	2.158244	-1.120427
H	-0.839742	2.226955	-0.449718
H	-2.339365	2.503974	-0.690930
H	2.362372	1.117733	-1.527535
O	-1.115161	-0.394776	1.707015
H	-1.513389	-0.558754	0.841251
O	-1.618120	-0.535311	-1.183273
H	-2.288287	-0.876662	-1.778770
H	-0.597325	0.414547	1.573509
H	-1.627402	0.444453	-1.282614
O	2.225999	0.748381	-0.652588
H	1.882593	-0.179048	-0.802349
O	1.096803	-1.579232	-1.011833
H	0.181572	-1.324770	-1.201357
H	1.061671	-1.992509	-0.122794
O	0.755584	-2.369581	1.575179
H	0.337294	-3.208490	1.771776
H	0.086225	-1.680055	1.771822
O	0.373743	1.900674	0.733379
H	1.126169	1.478873	0.218161
H	0.775165	2.562933	1.299584

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.959054
O1	H2	0.982678
H4	O11	0.959453
O5	H9	0.970042
O5	H6	0.966965
O7	H8	0.959302
O7	H10	0.984831
O11	H12	1.000240
O13	H14	0.968668
O13	H15	0.981031
O16	H17	0.957802
O16	H18	0.980896
O19	H21	0.959330
O19	H20	1.004744

Total SCF energy

	Value	Units
Total Energy	-533.96709799	Eh
Nuclear Repulsion	391.93016099	Eh
Electronic Energy	-925.89725898	Eh
One Electron Energy	-1517.13138058	Eh
Two Electron Energy	591.23412160	Eh
Potential Energy	-1064.74414096	Eh
Kinetic Energy	530.77704298	Eh
Virial Ratio	2.00601016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43237	0.20254	-1.22983
y	0.89261	0.00772	0.90032
z	-0.39526	0.02503	-0.37023
μ [Debye]			3.98676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96709799	Eh
Dispersion correction	-0.00736059	Eh
Final Single Point Energy	-533.91637033	Eh
Nuclear Repulsion	391.93016099	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF34_orca
O	-1.555986	2.156425	-1.122412
H	-0.840095	2.227852	-0.453529
H	-2.340019	2.503489	-0.693068
H	2.365090	1.117559	-1.522743
O	-1.113348	-0.397233	1.703594
H	-1.509561	-0.559260	0.836423
O	-1.620498	-0.536204	-1.181703
H	-2.292526	-0.878149	-1.773022
H	-0.596230	0.412642	1.572308
H	-1.629887	0.443724	-1.280053
O	2.226190	0.747497	-0.649094
H	1.881733	-0.179353	-0.800446
O	1.095723	-1.578609	-1.013945
H	0.179669	-1.323617	-1.200305
H	1.062882	-1.991979	-0.124861
O	0.756209	-2.371103	1.576659
H	0.334193	-3.208726	1.770539
H	0.086871	-1.679975	1.770272
O	0.376847	1.903455	0.734007
H	1.129212	1.483165	0.217482
H	0.775283	2.565977	1.301397

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958904
O1	H2	0.982347
H4	O11	0.958906
O5	H9	0.969817
O5	H6	0.967069
O7	H8	0.958231
O7	H10	0.984896
O11	H12	1.000304
O13	H14	0.968972
O13	H15	0.981032
O16	H17	0.957757
O16	H18	0.981406
O19	H21	0.958967
O19	H20	1.004736

Total SCF energy

	Value	Units
Total Energy	-533.96711377	Eh
Nuclear Repulsion	391.90182753	Eh
Electronic Energy	-925.86894130	Eh
One Electron Energy	-1517.06975352	Eh
Two Electron Energy	591.20081222	Eh
Potential Energy	-1064.74731610	Eh
Kinetic Energy	530.78020232	Eh
Virial Ratio	2.00600420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43471	0.19963	-1.23508
y	0.90302	0.00788	0.91090
z	-0.39438	0.01891	-0.37548
μ [Debye]			4.01583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96711377	Eh
Dispersion correction	-0.00736036	Eh
Final Single Point Energy	-533.91639667	Eh
Nuclear Repulsion	391.90182753	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF34_orca
O	-1.561511	2.149250	-1.131270
H	-0.842681	2.232552	-0.468839
H	-2.343457	2.501928	-0.703237
H	2.375942	1.121044	-1.505007
O	-1.104065	-0.404417	1.689685
H	-1.494544	-0.561005	0.818161
O	-1.629593	-0.538038	-1.171129
H	-2.309343	-0.886835	-1.746562
H	-0.589450	0.407628	1.565693
H	-1.637269	0.441529	-1.275435
O	2.227462	0.745884	-0.636168
H	1.878390	-0.178071	-0.795907
O	1.091375	-1.574618	-1.019914
H	0.172791	-1.320998	-1.199443
H	1.063132	-1.994334	-0.134068
O	0.758063	-2.376410	1.580158
H	0.323591	-3.209953	1.764807
H	0.089268	-1.680514	1.765687
O	0.386215	1.920082	0.731083
H	1.141746	1.483708	0.231877
H	0.775677	2.579153	1.307371

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958662
O1	H2	0.981056
H4	O11	0.957952
O5	H9	0.969340
O5	H6	0.967754
O7	H8	0.956474
O7	H10	0.985135
O11	H12	1.000530
O13	H14	0.969717
O13	H15	0.980654
O16	H17	0.957943
O16	H18	0.982842
O19	H21	0.958208
O19	H20	1.005214

Total SCF energy

	Value	Units
Total Energy	-533.96713525	Eh
Nuclear Repulsion	391.86132728	Eh
Electronic Energy	-925.82846253	Eh
One Electron Energy	-1516.98394795	Eh
Two Electron Energy	591.15548542	Eh
Potential Energy	-1064.75071103	Eh
Kinetic Energy	530.78357578	Eh
Virial Ratio	2.00599785

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44173	0.18959	-1.25215
y	0.90924	0.01477	0.92402
z	-0.38272	-0.00514	-0.38786
μ [Debye]			4.07649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96713525	Eh
Dispersion correction	-0.00736094	Eh
Final Single Point Energy	-533.91641363	Eh
Nuclear Repulsion	391.86132728	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF34_orca
O	-1.560601	2.148822	-1.131296
H	-0.842907	2.231651	-0.467625
H	-2.343093	2.502251	-0.704570
H	2.381887	1.119539	-1.502149
O	-1.102566	-0.404868	1.688207
H	-1.493169	-0.560663	0.816419
O	-1.629036	-0.537682	-1.169701
H	-2.312355	-0.889188	-1.740910
H	-0.589551	0.408620	1.566305
H	-1.639615	0.441754	-1.275855
O	2.228765	0.744967	-0.633301
H	1.878103	-0.178085	-0.794011
O	1.090922	-1.574322	-1.019876
H	0.172764	-1.321346	-1.200834
H	1.061735	-1.995547	-0.134997
O	0.757663	-2.377931	1.578183
H	0.322741	-3.210963	1.764025
H	0.090316	-1.681378	1.765111
O	0.385339	1.918957	0.732353
H	1.140669	1.493435	0.224076
H	0.773725	2.579539	1.308005

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958802
O1	H2	0.981022
H4	O11	0.958461
O5	H9	0.969437
O5	H6	0.967914
O7	H8	0.957476
O7	H10	0.985229
O11	H12	1.000408
O13	H14	0.969411
O13	H15	0.980456
O16	H17	0.957934
O16	H18	0.982589
O19	H21	0.958430
O19	H20	1.004957

Total SCF energy

	Value	Units
Total Energy	-533.96721022	Eh
Nuclear Repulsion	391.92296172	Eh
Electronic Energy	-925.89017194	Eh
One Electron Energy	-1517.11625769	Eh
Two Electron Energy	591.22608576	Eh
Potential Energy	-1064.74783039	Eh
Kinetic Energy	530.78062017	Eh
Virial Ratio	2.00600359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44808	0.19110	-1.25698
y	0.91870	0.01308	0.93178
z	-0.38800	-0.00350	-0.39150
μ [Debye]			4.09970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96721022	Eh
Dispersion correction	-0.00736084	Eh
Final Single Point Energy	-533.91643493	Eh
Nuclear Repulsion	391.92296172	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF34_orca
O	-1.559662	2.150196	-1.130770
H	-0.842283	2.229100	-0.465409
H	-2.342082	2.503657	-0.703580
H	2.384778	1.117117	-1.504014
O	-1.103108	-0.400988	1.690874
H	-1.492760	-0.559164	0.819131
O	-1.627109	-0.538458	-1.170502
H	-2.314986	-0.888360	-1.739097
H	-0.587685	0.410994	1.568221
H	-1.638761	0.441157	-1.276826
O	2.229856	0.745664	-0.633515
H	1.879744	-0.177851	-0.791454
O	1.092301	-1.574993	-1.019107
H	0.175483	-1.320743	-1.201801
H	1.062728	-1.993096	-0.132742
O	0.755599	-2.380005	1.573033
H	0.322848	-3.212844	1.763845
H	0.090880	-1.682588	1.762680
O	0.379343	1.917699	0.731112
H	1.135030	1.492569	0.222968
H	0.771580	2.578499	1.304519

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958961
O1	H2	0.981613
H4	O11	0.959034
O5	H9	0.969546
O5	H6	0.967876
O7	H8	0.958596
O7	H10	0.985437
O11	H12	1.000202
O13	H14	0.968801
O13	H15	0.980473
O16	H17	0.957760
O16	H18	0.981941
O19	H21	0.958802
O19	H20	1.004992

Total SCF energy

	Value	Units
Total Energy	-533.96726527	Eh
Nuclear Repulsion	391.94828776	Eh
Electronic Energy	-925.91555303	Eh
One Electron Energy	-1517.16600132	Eh
Two Electron Energy	591.25044829	Eh
Potential Energy	-1064.74574576	Eh
Kinetic Energy	530.77848049	Eh
Virial Ratio	2.00600775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43992	0.19306	-1.24686
y	0.91578	0.01143	0.92721
z	-0.37940	0.00158	-0.37783
μ [Debye]			4.06459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96726527	Eh
Dispersion correction	-0.00736299	Eh
Final Single Point Energy	-533.9164405	Eh
Nuclear Repulsion	391.94828776	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF34_orca
O	-1.560490	2.148771	-1.132565
H	-0.843360	2.229211	-0.466995
H	-2.342731	2.504121	-0.706697
H	2.392068	1.117412	-1.498226
O	-1.099380	-0.401199	1.688570
H	-1.489940	-0.557425	0.816775
O	-1.629359	-0.539222	-1.166681
H	-2.320321	-0.889995	-1.730522
H	-0.587307	0.413173	1.568106
H	-1.640182	0.440145	-1.275933
O	2.231647	0.745493	-0.629014
H	1.880215	-0.176876	-0.790182
O	1.092210	-1.573718	-1.018993
H	0.175294	-1.321295	-1.203958
H	1.060388	-1.997086	-0.135122
O	0.755955	-2.382070	1.571525
H	0.321740	-3.214781	1.759945
H	0.091592	-1.684395	1.761293
O	0.378614	1.920506	0.729646
H	1.135245	1.494526	0.223971
H	0.769831	2.582262	1.302640

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958926
O1	H2	0.981697
H4	O11	0.958952
O5	H9	0.969501
O5	H6	0.967972
O7	H8	0.958325
O7	H10	0.985501
O11	H12	1.000122
O13	H14	0.968847
O13	H15	0.980551
O16	H17	0.957837
O16	H18	0.981907
O19	H21	0.958798
O19	H20	1.004817

Total SCF energy

	Value	Units
Total Energy	-533.96729942	Eh
Nuclear Repulsion	391.97509611	Eh
Electronic Energy	-925.94239552	Eh
One Electron Energy	-1517.22667799	Eh
Two Electron Energy	591.28428247	Eh
Potential Energy	-1064.74655931	Eh
Kinetic Energy	530.77925989	Eh
Virial Ratio	2.00600634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44486	0.19376	-1.25111
y	0.91716	0.01195	0.92911
z	-0.38279	0.00090	-0.38188
μ [Debye]			4.07826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96729942	Eh
Dispersion correction	-0.00736228	Eh
Final Single Point Energy	-533.91644738	Eh
Nuclear Repulsion	391.97509611	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF34_orca
O	-1.562128	2.146603	-1.136195
H	-0.845077	2.229689	-0.470981
H	-2.344002	2.504748	-0.712129
H	2.402420	1.116014	-1.488831
O	-1.094894	-0.402505	1.685216
H	-1.483628	-0.556907	0.811985
O	-1.633555	-0.539913	-1.161491
H	-2.330222	-0.892906	-1.716326
H	-0.582964	0.412124	1.567005
H	-1.645467	0.439122	-1.273378
O	2.234142	0.744882	-0.621028
H	1.881116	-0.176445	-0.784610
O	1.092288	-1.572260	-1.021394
H	0.174640	-1.321441	-1.205632
H	1.061129	-1.998066	-0.138601
O	0.755251	-2.386786	1.567968
H	0.316234	-3.217508	1.754687
H	0.094222	-1.685731	1.758804
O	0.378578	1.926124	0.727649
H	1.136300	1.498555	0.225376
H	0.767336	2.590155	1.299526

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958867
O1	H2	0.981619
H4	O11	0.958717
O5	H9	0.969364
O5	H6	0.968239
O7	H8	0.958014
O7	H10	0.985480
O11	H12	1.000115
O13	H14	0.968985
O13	H15	0.980615
O16	H17	0.957966
O16	H18	0.982271
O19	H21	0.958704
O19	H20	1.004607

Total SCF energy

	Value	Units
Total Energy	-533.96732383	Eh
Nuclear Repulsion	391.94492294	Eh
Electronic Energy	-925.91224677	Eh
One Electron Energy	-1517.16753984	Eh
Two Electron Energy	591.25529307	Eh
Potential Energy	-1064.74687019	Eh
Kinetic Energy	530.77954636	Eh
Virial Ratio	2.00600584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44608	0.19257	-1.25351
y	0.92318	0.01222	0.93539
z	-0.37835	-0.00376	-0.38211
μ [Debye]			4.09242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96732383	Eh
Dispersion correction	-0.00736092	Eh
Final Single Point Energy	-533.91645605	Eh
Nuclear Repulsion	391.94492294	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF34_orca
O	-1.563894	2.146353	-1.138084
H	-0.845813	2.229007	-0.473751
H	-2.344896	2.505797	-0.713541
H	2.409154	1.114921	-1.483644
O	-1.092224	-0.402080	1.686048
H	-1.481489	-0.556297	0.812917
O	-1.636143	-0.540361	-1.158666
H	-2.335830	-0.892838	-1.709805
H	-0.581388	0.413178	1.567945
H	-1.645941	0.438480	-1.272872
O	2.236117	0.744114	-0.616662
H	1.882099	-0.176371	-0.782255
O	1.093426	-1.572363	-1.022067
H	0.176308	-1.320813	-1.207153
H	1.060862	-1.998202	-0.139337
O	0.754676	-2.389316	1.565181
H	0.315712	-3.220108	1.751060
H	0.093495	-1.688539	1.756015
O	0.376911	1.928705	0.725347
H	1.135385	1.499518	0.225729
H	0.765184	2.594758	1.295238

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958854
O1	H2	0.981738
H4	O11	0.958696
O5	H9	0.969303
O5	H6	0.968333
O7	H8	0.957892
O7	H10	0.985530
O11	H12	1.000021
O13	H14	0.968834
O13	H15	0.980618
O16	H17	0.957839
O16	H18	0.982174
O19	H21	0.958727
O19	H20	1.004541

Total SCF energy

	Value	Units
Total Energy	-533.96731245	Eh
Nuclear Repulsion	391.88637254	Eh
Electronic Energy	-925.85368499	Eh
One Electron Energy	-1517.04837452	Eh
Two Electron Energy	591.19468953	Eh
Potential Energy	-1064.74750481	Eh
Kinetic Energy	530.78019235	Eh
Virial Ratio	2.00600460

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44406	0.19284	-1.25122
y	0.92590	0.01128	0.93719
z	-0.37927	-0.00260	-0.38187
μ [Debye]			4.09039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96731245	Eh
Dispersion correction	-0.00735882	Eh
Final Single Point Energy	-533.9164591	Eh
Nuclear Repulsion	391.88637254	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF34_orca
O	-1.563894	2.146353	-1.138084
H	-0.845813	2.229007	-0.473751
H	-2.344896	2.505797	-0.713541
H	2.409154	1.114921	-1.483644
O	-1.092224	-0.402080	1.686048
H	-1.481489	-0.556297	0.812917
O	-1.636143	-0.540361	-1.158666
H	-2.335830	-0.892838	-1.709805
H	-0.581388	0.413178	1.567945
H	-1.645941	0.438480	-1.272872
O	2.236117	0.744114	-0.616662
H	1.882099	-0.176371	-0.782255
O	1.093426	-1.572363	-1.022067
H	0.176308	-1.320813	-1.207153
H	1.060862	-1.998202	-0.139337
O	0.754676	-2.389316	1.565181
H	0.315712	-3.220108	1.751060
H	0.093495	-1.688539	1.756015
O	0.376911	1.928705	0.725347
H	1.135385	1.499518	0.225729
H	0.765184	2.594758	1.295238

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958854
O1	H2	0.981738
H4	O11	0.958696
O5	H9	0.969303
O5	H6	0.968333
O7	H8	0.957892
O7	H10	0.985530
O11	H12	1.000021
O13	H14	0.968834
O13	H15	0.980618
O16	H17	0.957839
O16	H18	0.982174
O19	H21	0.958727
O19	H20	1.004541

Total SCF energy

	Value	Units
Total Energy	-533.96731292	Eh
Nuclear Repulsion	391.88637254	Eh
Electronic Energy	-925.85368546	Eh
One Electron Energy	-1517.04841038	Eh
Two Electron Energy	591.19472492	Eh
Potential Energy	-1064.74753717	Eh
Kinetic Energy	530.78022425	Eh
Virial Ratio	2.00600454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44406	0.19284	-1.25122
y	0.92590	0.01127	0.93717
z	-0.37927	-0.00258	-0.38185
μ [Debye]			4.09036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96731292	Eh
Dispersion correction	-0.00735882	Eh
Final Single Point Energy	-533.91645956	Eh
Nuclear Repulsion	391.88637254	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges