Prothiofos_CONF112_octanol

Title:	Prothiofos_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394275
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_CONF112_octanol
Cl	-1.024583	0.774036	-2.630238
Cl	-5.481019	0.186123	0.311954
S	1.214020	-1.355889	-1.055774
S	1.451194	-0.448132	2.225523
P	1.453359	0.112396	0.385180
O	0.280758	1.169233	-0.055749
O	2.718555	0.944400	-0.102826
C	2.063045	-2.767195	-0.263912
C	3.573938	-2.637734	-0.222878
C	4.210393	-3.879259	0.383482
C	-1.054051	0.904847	0.060170
C	3.491599	1.793646	0.771090
C	-1.802101	0.707945	-1.096222
C	-1.686048	0.890325	1.293384
C	2.774382	3.074087	1.118958
C	-3.167910	0.487213	-1.027839
C	-3.050268	0.667124	1.377243
C	-3.777194	0.462008	0.216072
H	1.761201	-3.621169	-0.874326
H	1.635530	-2.910798	0.729371
H	3.953000	-2.475283	-1.233973
H	3.857633	-1.761297	0.364365
H	5.297049	-3.789354	0.400523
H	3.876446	-4.036311	1.410575
H	3.963027	-4.775989	-0.187631
H	3.762105	1.235325	1.669442
H	4.404655	1.996087	0.213839
H	-1.114490	1.069141	2.193527
H	3.455701	3.715816	1.679091
H	2.463358	3.617139	0.226383
H	1.899844	2.899009	1.746442
H	-3.741233	0.337901	-1.932581
H	-3.535672	0.658259	2.343274

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	1.721077
Cl2	C18	1.728677
S3	P5	2.071109
S3	C8	1.827477
S4	P5	1.923814
P5	O6	1.638998
P5	O7	1.590944
O6	C11	1.365669
O7	C12	1.443103
C8	H19	1.092239
C8	C9	1.516984
C8	H20	1.090872
C9	H22	1.092465
C9	H21	1.091967
C9	C10	1.521227
C10	H23	1.090502
C10	H24	1.091378
C10	H25	1.091552
C11	C14	1.385802
C11	C13	1.391255
C12	C15	1.508291
C12	H27	1.088661
C12	H26	1.091756
C13	C16	1.385220
C14	H28	1.081162
C14	C17	1.384900
C15	H29	1.090762
C15	H31	1.090507
C15	H30	1.090106
C16	C18	1.385344
C16	H32	1.081458
C17	H33	1.081162
C17	C18	1.385212

Solvation input


CPCM Dielectric	-0.01427477Eh
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	-2637.01166446	Eh
Nuclear Repulsion	2125.73911725	Eh
Electronic Energy	-4762.75078171	Eh
One Electron Energy	-7863.83271165	Eh
Two Electron Energy	3101.08192993	Eh
Potential Energy	-5268.02785973	Eh
Kinetic Energy	2631.01619526	Eh
Virial Ratio	2.00227877
Dispersion correction	-0.017188684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.39667	-36.31226	1.08441
y	-8.72394	8.68707	-0.03687
z	10.79117	-10.54018	0.25099
μ [Debye]			2.83077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01166446	Eh
Final Single Point Energy	-2637.02885315
CPCM Dielectric	-0.01427477	Eh
Nuclear Repulsion	2125.73911725	Eh
Dispersion correction	-0.017188684	Eh

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