Prothiofos_CONF130_octanol

Title:	Prothiofos_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394267
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_CONF130_octanol
Cl	-1.213727	2.983767	-1.135577
Cl	-5.333108	-0.160282	0.269936
S	1.978744	-1.674671	-1.041158
S	1.456188	-0.178496	2.015217
P	1.668914	0.011544	0.115773
O	0.388700	0.636654	-0.686459
O	2.809284	1.003586	-0.383282
C	3.199766	-2.593903	-0.022085
C	2.563048	-3.609673	0.909060
C	1.865802	-4.749786	0.186434
C	-0.923566	0.400566	-0.416656
C	3.281838	2.121222	0.403248
C	-1.810974	1.455177	-0.614232
C	-1.413986	-0.828105	0.000107
C	2.310848	3.274743	0.414611
C	-3.169889	1.288493	-0.410117
C	-2.770437	-1.004663	0.217197
C	-3.637354	0.054465	0.010411
H	3.815387	-1.876068	0.518940
H	3.850758	-3.080722	-0.750104
H	3.364431	-4.011392	1.535890
H	1.870257	-3.102663	1.582967
H	1.055500	-4.392152	-0.452047
H	2.562973	-5.308666	-0.441340
H	1.430092	-5.450490	0.899703
H	3.502547	1.780765	1.416649
H	4.221025	2.404295	-0.068525
H	-0.747839	-1.668517	0.143711
H	1.388438	3.031440	0.941637
H	2.775204	4.113187	0.935196
H	2.064256	3.603085	-0.594656
H	-3.847419	2.115045	-0.574417
H	-3.138152	-1.968342	0.540764

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	1.721944
Cl2	C18	1.728887
S3	P5	2.068286
S3	C8	1.836952
S4	P5	1.920743
P5	O7	1.591743
P5	O6	1.635019
O6	C11	1.360358
O7	C12	1.446045
C8	H19	1.089488
C8	H20	1.091236
C8	C9	1.517969
C9	H21	1.093850
C9	H22	1.091407
C9	C10	1.519275
C10	H24	1.092014
C10	H23	1.091856
C10	H25	1.090680
C11	C13	1.392384
C11	C14	1.387024
C12	H26	1.091607
C12	C15	1.507833
C12	H27	1.088472
C13	C16	1.384231
C14	H28	1.081973
C14	C17	1.385013
C15	H30	1.090699
C15	H31	1.089604
C15	H29	1.089859
C16	C18	1.384988
C16	H32	1.081309
C17	C18	1.384217
C17	H33	1.081012

Solvation input


CPCM Dielectric	-0.01447391Eh
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	-2637.00941722	Eh
Nuclear Repulsion	2116.06128119	Eh
Electronic Energy	-4753.07069841	Eh
One Electron Energy	-7844.18015440	Eh
Two Electron Energy	3091.10945600	Eh
Potential Energy	-5268.01878329	Eh
Kinetic Energy	2631.00936607	Eh
Virial Ratio	2.00228051
Dispersion correction	-0.017838602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.94232	-28.54146	1.40086
y	-16.77109	16.15836	-0.61274
z	6.27520	-6.28153	-0.00633
μ [Debye]			3.88646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00941722	Eh
Final Single Point Energy	-2637.02725582
CPCM Dielectric	-0.01447391	Eh
Nuclear Repulsion	2116.06128119	Eh
Dispersion correction	-0.017838602	Eh

Report data

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