Temephos_CONF5_gas

Title:	Temephos_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392649
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF5_gas
S	0.121457	-3.388456	0.604917
S	-4.346308	1.617152	2.416310
S	3.763694	1.656609	-2.326279
P	-5.350458	0.935419	0.942082
P	5.181778	1.089342	-1.181909
O	-4.527317	0.173023	-0.217039
O	5.075972	-0.413310	-0.598187
O	-6.170375	1.994007	0.073536
O	-6.481805	-0.149036	1.254375
O	6.657403	1.066977	-1.791063
O	5.424209	1.906737	0.165596
C	-1.210747	-2.247380	0.379683
C	1.548450	-2.420896	0.217229
C	-3.438719	-0.630029	0.025384
C	3.884509	-1.040436	-0.334493
C	-2.365176	-2.463165	1.124131
C	2.377593	-2.834071	-0.817385
C	-1.181140	-1.208049	-0.543424
C	1.899552	-1.306589	0.974496
C	-3.483925	-1.668558	0.940678
C	3.548883	-2.146490	-1.093567
C	-2.287010	-0.391159	-0.706112
C	3.059029	-0.606342	0.693329
C	-5.637026	3.285829	-0.193409
C	-7.353108	0.029808	2.365296
C	6.900592	0.540812	-3.089083
C	5.473537	3.328785	0.152970
H	-2.395124	-3.258039	1.858107
H	2.100778	-3.691294	-1.416295
H	-0.292893	-1.023322	-1.132609
H	1.261610	-0.985752	1.787135
H	-4.380626	-1.864540	1.512086
H	4.197252	-2.465975	-1.898163
H	-2.260067	0.425470	-1.415145
H	3.334831	0.254204	1.288204
H	-4.802537	3.231207	-0.893960
H	-5.300033	3.772113	0.722920
H	-6.437505	3.869613	-0.640665
H	-6.791470	0.202145	3.284389
H	-8.034320	0.865786	2.200562
H	-7.932028	-0.885266	2.460345
H	6.792415	-0.544971	-3.098365
H	6.223176	0.974975	-3.825782
H	7.925900	0.794946	-3.345520
H	4.623769	3.749273	-0.386455
H	5.439567	3.653744	1.189828
H	6.399996	3.681970	-0.301195

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.767140
S1	C12	1.768489
S2	P4	1.909562
S3	P5	1.908491
P4	O8	1.596009
P4	O6	1.613186
P4	O9	1.597972
P5	O11	1.594577
P5	O10	1.596571
P5	O7	1.615515
O6	C14	1.374302
O7	C15	1.372008
O8	C24	1.422858
O9	C25	1.423130
O10	C26	1.421565
O11	C27	1.422959
C12	C18	1.390400
C12	C16	1.390494
C13	C19	1.392267
C13	C17	1.388747
C14	C20	1.385045
C14	C22	1.385128
C15	C23	1.387902
C15	C21	1.382821
C16	C20	1.384433
C16	H28	1.082332
C17	C21	1.385989
C17	H29	1.081735
C18	H30	1.081779
C18	C22	1.384458
C19	C23	1.383397
C19	H31	1.081799
C20	H32	1.081198
C21	H33	1.081586
C22	H34	1.081821
C23	H35	1.081888
C24	H36	1.090929
C24	H38	1.087018
C24	H37	1.090732
C25	H40	1.090892
C25	H39	1.090811
C25	H41	1.086988
C26	H44	1.087014
C26	H43	1.090924
C26	H42	1.091198
C27	H46	1.087119
C27	H47	1.090565
C27	H45	1.090823

Total SCF energy

	Value	Units
Total Energy	-2950.71099256	Eh
Nuclear Repulsion	3289.78502696	Eh
Electronic Energy	-6240.49601952	Eh
One Electron Energy	-10610.24061048	Eh
Two Electron Energy	4369.74459096	Eh
Potential Energy	-5893.36004551	Eh
Kinetic Energy	2942.64905295	Eh
Virial Ratio	2.00273969
Dispersion correction	-0.023061945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14889	0.46502	0.31612
y	8.29260	-7.59648	0.69612
z	-1.60527	1.29597	-0.30930
μ [Debye]			2.09630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71099256	Eh
Final Single Point Energy	-2950.7340545
Nuclear Repulsion	3289.78502696	Eh
Dispersion correction	-0.023061945	Eh

Report data

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