Temephos_CONF595_water

Title:	Temephos_CONF595_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392011
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_CONF595_water
S	-0.053514	-3.176703	-0.210181
S	-5.712034	0.769511	-2.107126
S	6.232272	-0.482778	-1.079356
P	-5.625711	0.935213	-0.202769
P	5.642936	0.856144	0.155074
O	-5.192700	-0.373040	0.645042
O	4.043160	1.059992	0.275212
O	-7.042693	1.249662	0.441738
O	-4.581664	1.998274	0.375174
O	6.021782	0.666179	1.689689
O	6.105221	2.356074	-0.108788
C	-1.562262	-2.284562	0.038044
C	1.156768	-1.894839	-0.054897
C	-3.978158	-0.998035	0.427431
C	3.122355	0.040802	0.166109
C	-2.663867	-2.615926	-0.742961
C	1.071262	-0.723718	-0.803962
C	-1.684915	-1.313166	1.028265
C	2.236666	-2.089421	0.796167
C	-3.879617	-1.977452	-0.544788
C	2.049287	0.247834	-0.688681
C	-2.888512	-0.655434	1.213323
C	3.229449	-1.125744	0.904961
C	-7.238649	1.379257	1.860170
C	-4.352619	3.250024	-0.284287
C	7.346403	0.273788	2.073762
C	6.135543	2.893453	-1.437754
H	-2.580226	-3.365192	-1.519588
H	0.240522	-0.562921	-1.478664
H	-0.841602	-1.057775	1.656365
H	2.308025	-2.989684	1.392135
H	-4.737502	-2.239576	-1.149123
H	1.983795	1.160657	-1.266301
H	-2.982229	0.100363	1.981934
H	4.052337	-1.286491	1.588476
H	-7.226841	0.402362	2.340913
H	-8.216950	1.832132	1.995289
H	-6.485759	2.021825	2.315137
H	-3.971501	3.093794	-1.292687
H	-5.263058	3.847205	-0.327400
H	-3.607677	3.776965	0.305430
H	7.624981	-0.670160	1.605915
H	8.074302	1.040445	1.809517
H	7.331596	0.149912	3.152832
H	6.834883	2.341305	-2.064682
H	5.145781	2.877003	-1.894102
H	6.469327	3.923234	-1.346764

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	1.769766
S1	C12	1.770269
S2	P4	1.913501
S3	P5	1.914118
P4	O8	1.588114
P4	O9	1.598171
P4	O6	1.617964
P5	O11	1.591578
P5	O10	1.592060
P5	O7	1.617180
O6	C14	1.383143
O7	C15	1.377873
O8	C24	1.437756
O9	C25	1.433258
O10	C26	1.433912
O11	C27	1.433822
C12	C16	1.390433
C12	C18	1.392549
C13	C19	1.388651
C13	C17	1.392815
C14	C22	1.386481
C14	C20	1.383538
C15	C21	1.387445
C15	C23	1.384991
C16	H28	1.082379
C16	C20	1.387433
C17	C21	1.383378
C17	H29	1.082223
C18	C22	1.384017
C18	H30	1.082086
C19	C23	1.387850
C19	H31	1.082009
C20	H32	1.081618
C21	H33	1.082211
C22	H34	1.082023
C23	H35	1.081747
C24	H36	1.088842
C24	H37	1.086474
C24	H38	1.089372
C25	H41	1.086449
C25	H40	1.089671
C25	H39	1.089279
C26	H43	1.089690
C26	H44	1.086258
C26	H42	1.089736
C27	H47	1.086342
C27	H45	1.089487
C27	H46	1.090024

Solvation input


CPCM Dielectric	-0.03787478Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72126881	Eh
Nuclear Repulsion	3277.27807740	Eh
Electronic Energy	-6227.99934621	Eh
One Electron Energy	-10586.04368233	Eh
Two Electron Energy	4358.04433612	Eh
Potential Energy	-5893.28430182	Eh
Kinetic Energy	2942.56303301	Eh
Virial Ratio	2.00277249
Dispersion correction	-0.023439528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34837	-3.52113	0.82724
y	12.18424	-9.89021	2.29403
z	7.58374	-5.33337	2.25038
μ [Debye]			8.43445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72126881	Eh
Final Single Point Energy	-2950.74470833
CPCM Dielectric	-0.03787478	Eh
Nuclear Repulsion	3277.2780774	Eh
Dispersion correction	-0.023439528	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License