Prothiofos_CONF722_octanol

Title:	Prothiofos_CONF722_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393998
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_CONF722_octanol
Cl	-0.735211	2.773130	-0.640824
Cl	-5.447572	0.251662	-0.129489
S	1.603909	-2.184440	0.969370
S	0.699823	0.649178	2.384679
P	1.354422	-0.151131	0.770459
O	0.391068	0.070688	-0.544551
O	2.741506	0.344380	0.171386
C	2.064254	-2.749315	-0.723060
C	3.419313	-3.433987	-0.740808
C	4.590540	-2.516147	-0.441125
C	-0.968595	0.095310	-0.426534
C	3.021457	1.743272	-0.082036
C	-1.633364	1.315989	-0.462761
C	-1.698212	-1.075986	-0.303573
C	2.994875	2.036629	-1.558670
C	-3.014900	1.370837	-0.379028
C	-3.079212	-1.037232	-0.212429
C	-3.723975	0.188415	-0.246026
H	2.041926	-1.904476	-1.411198
H	1.276256	-3.436902	-1.029034
H	3.414620	-4.280052	-0.049174
H	3.535345	-3.863485	-1.740219
H	4.531040	-2.096597	0.563628
H	5.531762	-3.062196	-0.510464
H	4.638626	-1.686985	-1.149072
H	2.318488	2.373674	0.464841
H	4.011568	1.919617	0.333752
H	-1.187297	-2.029697	-0.287953
H	2.002182	1.904698	-1.986123
H	3.290074	3.074918	-1.716038
H	3.698182	1.406788	-2.103079
H	-3.524614	2.323971	-0.410626
H	-3.638952	-1.957074	-0.115939

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	1.720943
Cl2	C18	1.728690
S3	P5	2.058192
S3	C8	1.842640
S4	P5	1.916951
P5	O6	1.645146
P5	O7	1.590101
O6	C11	1.364997
O7	C12	1.448963
C8	C9	1.518313
C8	H19	1.089856
C8	H20	1.089650
C9	H22	1.093963
C9	H21	1.092797
C9	C10	1.517898
C10	H25	1.091334
C10	H24	1.090356
C10	H23	1.090455
C11	C13	1.390427
C11	C14	1.385422
C12	H27	1.088254
C12	H26	1.091168
C12	C15	1.505727
C13	C16	1.385157
C14	C17	1.384547
C14	H28	1.082055
C15	H29	1.088835
C15	H30	1.090849
C15	H31	1.089826
C16	C18	1.385135
C16	H32	1.081328
C17	H33	1.081077
C17	C18	1.385301

Solvation input


CPCM Dielectric	-0.01744047Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.01145010	Eh
Nuclear Repulsion	2140.15707865	Eh
Electronic Energy	-4777.16852874	Eh
One Electron Energy	-7892.29121846	Eh
Two Electron Energy	3115.12268972	Eh
Potential Energy	-5268.02022965	Eh
Kinetic Energy	2631.00877956	Eh
Virial Ratio	2.00228151
Dispersion correction	-0.019183570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.95347	-35.91061	1.04286
y	-14.48199	13.53850	-0.94349
z	-10.81811	8.76416	-2.05395
μ [Debye]			6.32722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0114501	Eh
Final Single Point Energy	-2637.03063367
CPCM Dielectric	-0.01744047	Eh
Nuclear Repulsion	2140.15707865	Eh
Dispersion correction	-0.019183570	Eh

Report data

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