Prothiofos_CONF422_water

Title:	Prothiofos_CONF422_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393844
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_CONF422_water
Cl	-0.738986	0.463077	-2.610064
Cl	-4.908309	-0.832818	0.506516
S	2.326281	-0.866674	-1.097184
S	1.889554	-0.071449	2.166809
P	1.884017	0.551525	0.346395
O	0.502778	1.320705	-0.100055
O	2.930080	1.658369	-0.114543
C	1.860671	-2.431207	-0.280823
C	0.366565	-2.684389	-0.220971
C	0.071375	-4.053556	0.373607
C	-0.749743	0.804046	0.066879
C	2.814696	3.075624	0.162808
C	-1.453657	0.362364	-1.048967
C	-1.348830	0.757936	1.315844
C	2.794865	3.409020	1.634516
C	-2.737780	-0.141001	-0.920080
C	-2.630058	0.252422	1.459953
C	-3.308547	-0.199546	0.340067
H	2.317510	-2.448062	0.708941
H	2.360998	-3.190445	-0.884721
H	-0.114532	-1.915533	0.387475
H	-0.059436	-2.606454	-1.223426
H	0.463790	-4.138237	1.388434
H	-1.002921	-4.232647	0.419272
H	0.515641	-4.852287	-0.222932
H	3.691051	3.507986	-0.315640
H	1.932343	3.469282	-0.343249
H	-0.816211	1.127991	2.180499
H	1.890028	3.059548	2.129826
H	3.660029	2.996424	2.153368
H	2.828711	4.493749	1.736775
H	-3.277803	-0.481685	-1.792659
H	-3.088918	0.218763	2.438117

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	1.719861
Cl2	C18	1.728577
S3	C8	1.825103
S3	P5	2.071426
S4	P5	1.924067
P5	O7	1.591168
P5	O6	1.642795
O6	C11	1.365142
O7	C12	1.448740
C8	H20	1.091541
C8	H19	1.090238
C8	C9	1.516587
C9	C10	1.521604
C9	H22	1.092001
C9	H21	1.092154
C10	H23	1.091345
C10	H24	1.090078
C10	H25	1.091422
C11	C14	1.385982
C11	C13	1.391291
C12	C15	1.509129
C12	H26	1.088048
C12	H27	1.090691
C13	C16	1.385265
C14	C17	1.384867
C14	H28	1.080857
C15	H31	1.090064
C15	H29	1.089125
C15	H30	1.089932
C16	C18	1.384620
C16	H32	1.081242
C17	H33	1.080967
C17	C18	1.385196

Solvation input


CPCM Dielectric	-0.01632701Eh
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	-2636.99409792	Eh
Nuclear Repulsion	2174.79724297	Eh
Electronic Energy	-4811.79134088	Eh
One Electron Energy	-7961.59481664	Eh
Two Electron Energy	3149.80347576	Eh
Potential Energy	-5268.00495657	Eh
Kinetic Energy	2631.01085866	Eh
Virial Ratio	2.00227412
Dispersion correction	-0.019738200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.19277	-16.42174	-0.22898
y	-4.80052	5.20265	0.40213
z	10.38094	-10.40729	-0.02635
μ [Debye]			1.17812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99409792	Eh
Final Single Point Energy	-2637.01383612
CPCM Dielectric	-0.01632701	Eh
Nuclear Repulsion	2174.79724297	Eh
Dispersion correction	-0.019738200	Eh

Report data

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