Prothiofos_CONF253_octanol

Title:	Prothiofos_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394201
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_CONF253_octanol
Cl	-1.578939	-1.833150	-1.558009
Cl	-5.459072	1.143584	0.670807
S	2.700561	-0.820878	-0.982933
S	0.950290	-0.038946	1.871979
P	1.392499	0.396157	0.054112
O	0.114207	0.438654	-0.964554
O	2.003366	1.840158	-0.239204
C	2.127555	-2.503962	-0.517582
C	3.250319	-3.319125	0.101077
C	3.736832	-2.796246	1.441141
C	-1.167704	0.625749	-0.543213
C	2.847895	2.552615	0.684493
C	-2.093528	-0.381971	-0.786270
C	-1.573956	1.790745	0.087758
C	4.245767	1.989817	0.748113
C	-3.421347	-0.227099	-0.423932
C	-2.895074	1.955888	0.466601
C	-3.806353	0.944532	0.206928
H	1.760120	-2.969203	-1.430961
H	1.287822	-2.415340	0.172696
H	2.864979	-4.335906	0.221001
H	4.084650	-3.394901	-0.601031
H	4.171305	-1.799196	1.353083
H	2.923325	-2.738964	2.165646
H	4.504313	-3.452174	1.853845
H	2.857101	3.575253	0.310648
H	2.379838	2.560399	1.671004
H	-0.859076	2.581723	0.274722
H	4.270353	0.996039	1.196488
H	4.705214	1.939236	-0.239339
H	4.858965	2.645015	1.367925
H	-4.136828	-1.012691	-0.624845
H	-3.204605	2.866767	0.960114

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	1.722296
Cl2	C18	1.728087
S3	C8	1.837841
S3	P5	2.065832
S4	P5	1.920808
P5	O7	1.595096
P5	O6	1.635089
O6	C11	1.362288
O7	C12	1.440153
C8	C9	1.519154
C8	H19	1.088907
C8	H20	1.090637
C9	H22	1.093072
C9	H21	1.093943
C9	C10	1.518509
C10	H23	1.091160
C10	H25	1.090685
C10	H24	1.090863
C11	C14	1.385778
C11	C13	1.389866
C12	C15	1.508256
C12	H26	1.088868
C12	H27	1.091944
C13	C16	1.385055
C14	H28	1.082430
C14	C17	1.384250
C15	H29	1.090523
C15	H31	1.090625
C15	H30	1.090280
C16	H32	1.081404
C16	C18	1.385256
C17	H33	1.081233
C17	C18	1.385893

Solvation input


CPCM Dielectric	-0.01506510Eh
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	-2637.00966874	Eh
Nuclear Repulsion	2126.04475789	Eh
Electronic Energy	-4763.05442663	Eh
One Electron Energy	-7864.34122556	Eh
Two Electron Energy	3101.28679892	Eh
Potential Energy	-5268.02885154	Eh
Kinetic Energy	2631.01918280	Eh
Virial Ratio	2.00227687
Dispersion correction	-0.018376148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.82206	-37.69878	1.12327
y	-3.99631	4.37732	0.38101
z	9.03974	-9.04772	-0.00798
μ [Debye]			3.01498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00966874	Eh
Final Single Point Energy	-2637.02804489
CPCM Dielectric	-0.0150651	Eh
Nuclear Repulsion	2126.04475789	Eh
Dispersion correction	-0.018376148	Eh

Report data

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