Prothiofos_CONF156_water

Title:	Prothiofos_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393946
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF156_water
Cl	-1.435907	-1.788436	-1.705789
Cl	-5.422635	0.916930	0.667966
S	2.862907	-0.556939	-0.975809
S	1.034012	0.009532	1.880560
P	1.458796	0.529345	0.080507
O	0.189619	0.488543	-0.952440
O	1.955945	2.027308	-0.160809
C	2.341614	-2.272749	-0.584615
C	3.086647	-2.857607	0.599003
C	2.611316	-4.272796	0.889809
C	-1.106845	0.616618	-0.538945
C	2.763562	2.751951	0.794162
C	-1.997191	-0.404343	-0.848941
C	-1.559055	1.732531	0.147647
C	4.188940	2.263602	0.836719
C	-3.332274	-0.315705	-0.489535
C	-2.887982	1.831109	0.523021
C	-3.761135	0.803815	0.203202
H	2.540160	-2.837224	-1.496478
H	1.262135	-2.290324	-0.431315
H	4.158560	-2.857313	0.390635
H	2.931956	-2.225205	1.474691
H	1.547926	-4.290717	1.133788
H	2.766475	-4.931785	0.034255
H	3.151227	-4.697676	1.735993
H	2.714771	3.785876	0.458241
H	2.294057	2.692462	1.777387
H	-0.879380	2.540845	0.381393
H	4.647279	2.274940	-0.152090
H	4.765811	2.929281	1.479198
H	4.268758	1.257651	1.248399
H	-4.018176	-1.112958	-0.739580
H	-3.231093	2.704526	1.059408

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721901
Cl2	C18	1.728983
S3	C8	1.835424
S3	P5	2.065755
S4	P5	1.921155
P5	O7	1.596648
P5	O6	1.636904
O6	C11	1.366821
O7	C12	1.445449
C8	C9	1.515943
C8	H19	1.090663
C8	H20	1.090452
C9	H22	1.091188
C9	C10	1.520943
C9	H21	1.091977
C10	H25	1.089979
C10	H24	1.091015
C10	H23	1.091167
C11	C14	1.386061
C11	C13	1.389667
C12	C15	1.507315
C12	H26	1.088221
C12	H27	1.091194
C13	C16	1.385452
C14	H28	1.081650
C14	C17	1.384439
C15	H31	1.089857
C15	H30	1.090270
C15	H29	1.089930
C16	H32	1.081016
C16	C18	1.384605
C17	H33	1.080876
C17	C18	1.385645

Solvation input


CPCM Dielectric	-0.01717330Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99661829	Eh
Nuclear Repulsion	2120.41571087	Eh
Electronic Energy	-4757.41232916	Eh
One Electron Energy	-7853.08764548	Eh
Two Electron Energy	3095.67531632	Eh
Potential Energy	-5268.01282159	Eh
Kinetic Energy	2631.01620330	Eh
Virial Ratio	2.00227304
Dispersion correction	-0.017872590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.11675	-34.03077	1.08598
y	-5.85938	6.38578	0.52640
z	9.00333	-8.96088	0.04245
μ [Debye]			3.06943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99661829	Eh
Final Single Point Energy	-2637.01449088
CPCM Dielectric	-0.0171733	Eh
Nuclear Repulsion	2120.41571087	Eh
Dispersion correction	-0.017872590	Eh

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