Prothiofos_CONF22_octanol

Title:	Prothiofos_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394213
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_CONF22_octanol
Cl	-1.084749	2.835310	-1.413660
Cl	-5.561981	0.417374	0.299389
S	1.464747	-2.156477	-0.719451
S	1.208596	-0.299320	2.152525
P	1.414275	-0.323018	0.243748
O	0.224694	0.406087	-0.608779
O	2.676358	0.435562	-0.361274
C	2.363341	-3.175007	0.508287
C	3.837031	-2.848596	0.660129
C	4.646223	-3.011178	-0.613738
C	-1.108743	0.358862	-0.345139
C	3.293656	1.573262	0.283623
C	-1.863497	1.472660	-0.705143
C	-1.747295	-0.734726	0.221181
C	2.467451	2.828888	0.168569
C	-3.234559	1.495782	-0.514667
C	-3.117276	-0.719826	0.424989
C	-3.850290	0.394763	0.056110
H	2.224582	-4.193833	0.141376
H	1.832910	-3.096754	1.456691
H	3.957059	-1.839402	1.060714
H	4.224503	-3.523138	1.429203
H	5.701413	-2.808380	-0.428960
H	4.568795	-4.027019	-1.005460
H	4.313177	-2.326554	-1.394542
H	3.497387	1.325788	1.327098
H	4.248211	1.685986	-0.227606
H	-1.191541	-1.620255	0.496319
H	1.538900	2.765975	0.735488
H	3.043443	3.661126	0.574984
H	2.231751	3.061154	-0.869363
H	-3.807039	2.365534	-0.805891
H	-3.599125	-1.580930	0.866352

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	1.721993
Cl2	C18	1.729041
S3	P5	2.071683
S3	C8	1.830906
S4	P5	1.919973
P5	O6	1.635084
P5	O7	1.591964
O6	C11	1.360070
O7	C12	1.446136
C8	H20	1.089473
C8	H19	1.091734
C8	C9	1.517024
C9	H21	1.092405
C9	H22	1.093900
C9	C10	1.517881
C10	H23	1.090273
C10	H25	1.090543
C10	H24	1.091501
C11	C14	1.387228
C11	C13	1.392768
C12	C15	1.507464
C12	H26	1.091600
C12	H27	1.088686
C13	C16	1.384423
C14	C17	1.385138
C14	H28	1.081076
C15	H30	1.090670
C15	H31	1.089406
C15	H29	1.089753
C16	C18	1.384613
C16	H32	1.081209
C17	C18	1.384084
C17	H33	1.080962

Solvation input


CPCM Dielectric	-0.01405157Eh
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	-2637.01074726	Eh
Nuclear Repulsion	2117.17282372	Eh
Electronic Energy	-4754.18357097	Eh
One Electron Energy	-7846.40661858	Eh
Two Electron Energy	3092.22304761	Eh
Potential Energy	-5268.02802177	Eh
Kinetic Energy	2631.01727451	Eh
Virial Ratio	2.00227801
Dispersion correction	-0.018103913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.57542	-37.23807	1.33735
y	-13.55938	12.81904	-0.74034
z	4.26216	-4.20721	0.05495
μ [Debye]			3.88789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01074726	Eh
Final Single Point Energy	-2637.02885117
CPCM Dielectric	-0.01405157	Eh
Nuclear Repulsion	2117.17282372	Eh
Dispersion correction	-0.018103913	Eh

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