Prothiofos_CONF557_octanol

Title:	Prothiofos_CONF557_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394059
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_CONF557_octanol
Cl	-1.885150	-1.824241	-1.355481
Cl	-5.405551	1.739864	0.593290
S	2.568537	-1.122706	-0.969625
S	0.768680	-0.346748	1.848209
P	1.291323	0.128819	0.062323
O	0.047147	0.306626	-0.981461
O	1.995810	1.545814	-0.155390
C	2.064258	-2.777774	-0.352946
C	2.899362	-3.253946	0.818969
C	4.366916	-3.454642	0.485450
C	-1.205366	0.657914	-0.570799
C	3.122151	1.966321	0.642885
C	-2.233927	-0.264521	-0.716278
C	-1.478808	1.911071	-0.048199
C	3.126211	3.470499	0.703151
C	-3.533712	0.062468	-0.366077
C	-2.770770	2.250094	0.314767
C	-3.786893	1.322063	0.151199
H	2.178019	-3.437628	-1.214660
H	1.002606	-2.751706	-0.110912
H	2.788085	-2.557206	1.651612
H	2.465760	-4.201547	1.151305
H	4.848448	-2.521270	0.188850
H	4.911130	-3.838115	1.348847
H	4.496336	-4.169383	-0.329603
H	3.046817	1.539451	1.645459
H	4.034019	1.586537	0.179387
H	-0.683252	2.636310	0.064042
H	3.197774	3.914189	-0.290034
H	2.231499	3.852520	1.194493
H	3.991036	3.801473	1.278345
H	-4.328767	-0.659794	-0.489356
H	-2.975340	3.231561	0.718934

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	1.721323
Cl2	C18	1.729178
S3	C8	1.836802
S3	P5	2.064584
S4	P5	1.920601
P5	O6	1.633730
P5	O7	1.597365
O6	C11	1.364124
O7	C12	1.443161
C8	C9	1.515758
C8	H19	1.091284
C8	H20	1.089204
C9	H21	1.091386
C9	H22	1.093803
C9	C10	1.518298
C10	H25	1.091749
C10	H23	1.091342
C10	H24	1.090264
C11	C14	1.385021
C11	C13	1.389240
C12	C15	1.505390
C12	H27	1.091132
C12	H26	1.092267
C13	C16	1.385281
C14	H28	1.082349
C14	C17	1.384141
C15	H31	1.090098
C15	H30	1.089893
C15	H29	1.090137
C16	H32	1.081190
C16	C18	1.385011
C17	C18	1.385822
C17	H33	1.080961

Solvation input


CPCM Dielectric	-0.01511502Eh
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	-2637.01181367	Eh
Nuclear Repulsion	2108.73465236	Eh
Electronic Energy	-4745.74646603	Eh
One Electron Energy	-7829.71763615	Eh
Two Electron Energy	3083.97117012	Eh
Potential Energy	-5268.03427106	Eh
Kinetic Energy	2631.02245739	Eh
Virial Ratio	2.00227644
Dispersion correction	-0.017258802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.06859	-37.74588	1.32272
y	-3.36487	3.66562	0.30075
z	7.33775	-7.36914	-0.03139
μ [Debye]			3.44881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01181367	Eh
Final Single Point Energy	-2637.02907247
CPCM Dielectric	-0.01511502	Eh
Nuclear Repulsion	2108.73465236	Eh
Dispersion correction	-0.017258802	Eh

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