Temephos_CONF723_gas

Title:	Temephos_CONF723_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392629
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_CONF723_gas
S	-0.104471	-3.112600	-0.780512
S	-5.195617	1.900928	-1.200119
S	4.379777	2.265895	0.884578
P	-5.518004	1.025012	0.468719
P	5.456905	0.978059	-0.010909
O	-4.226665	0.562611	1.321047
O	5.144994	-0.591614	0.230961
O	-6.354784	-0.330796	0.431662
O	-6.294680	1.860781	1.582664
O	5.435076	1.012262	-1.617136
O	6.991900	1.024044	0.406969
C	-1.297438	-1.973284	-0.144151
C	1.424781	-2.282817	-0.465603
C	-3.271452	-0.278176	0.797371
C	3.900076	-1.126352	-0.011254
C	-2.322157	-2.468174	0.653141
C	1.686713	-1.639362	0.740399
C	-1.273606	-0.620827	-0.471933
C	2.415962	-2.343017	-1.438333
C	-3.321972	-1.624641	1.111570
C	2.916033	-1.045531	0.962691
C	-2.251030	0.232096	0.008610
C	3.658532	-1.771525	-1.211050
C	-7.434892	-0.504265	-0.479154
C	-5.943979	3.211911	1.857143
C	5.204778	2.221225	-2.330516
C	7.957411	0.106772	-0.099806
H	-2.337256	-3.516063	0.922323
H	0.924927	-1.592475	1.507116
H	-0.484212	-0.229449	-1.099623
H	2.214306	-2.828526	-2.384275
H	-4.121933	-2.005050	1.732031
H	3.119044	-0.534482	1.893707
H	-2.232174	1.284486	-0.238494
H	4.431186	-1.819563	-1.966365
H	-8.292651	0.103372	-0.188466
H	-7.712151	-1.554446	-0.438610
H	-7.139772	-0.244318	-1.496009
H	-5.913688	3.806451	0.942996
H	-6.709084	3.606983	2.520615
H	-4.975792	3.271543	2.356331
H	4.302689	2.720597	-1.977517
H	6.048051	2.906883	-2.235002
H	5.085090	1.948439	-3.376266
H	7.924312	0.040044	-1.188229
H	8.931862	0.485363	0.198748
H	7.816847	-0.887121	0.324512

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	1.768140
S1	C12	1.768097
S2	P4	1.912115
S3	P5	1.902794
P4	O6	1.614879
P4	O9	1.594556
P4	O8	1.593672
P5	O11	1.591523
P5	O10	1.606739
P5	O7	1.618537
O6	C14	1.376078
O7	C15	1.376384
O8	C24	1.423485
O9	C25	1.422632
O10	C26	1.422512
O11	C27	1.424928
C12	C18	1.391815
C12	C16	1.389475
C13	C19	1.390060
C13	C17	1.391791
C14	C20	1.383561
C14	C22	1.387005
C15	C21	1.386882
C15	C23	1.383511
C16	H28	1.082016
C16	C20	1.386122
C17	C21	1.383212
C17	H29	1.081837
C18	H30	1.081811
C18	C22	1.383386
C19	C23	1.386449
C19	H31	1.082216
C20	H32	1.081490
C21	H33	1.081284
C22	H34	1.081176
C23	H35	1.081574
C24	H38	1.090258
C24	H37	1.086921
C24	H36	1.090630
C25	H39	1.090899
C25	H41	1.090931
C25	H40	1.087043
C26	H43	1.091036
C26	H42	1.089837
C26	H44	1.087350
C27	H45	1.090969
C27	H46	1.087208
C27	H47	1.089783

Total SCF energy

	Value	Units
Total Energy	-2950.70968764	Eh
Nuclear Repulsion	3286.59195558	Eh
Electronic Energy	-6237.30164322	Eh
One Electron Energy	-10603.85260274	Eh
Two Electron Energy	4366.55095952	Eh
Potential Energy	-5893.35410404	Eh
Kinetic Energy	2942.64441640	Eh
Virial Ratio	2.00274082
Dispersion correction	-0.023183518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72684	-0.49179	0.23504
y	2.36253	-2.63608	-0.27354
z	-4.50162	3.99575	-0.50587
μ [Debye]			1.57914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70968764	Eh
Final Single Point Energy	-2950.73287116
Nuclear Repulsion	3286.59195558	Eh
Dispersion correction	-0.023183518	Eh

Report data

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