Prothiofos_CONF384_octanol

Title:	Prothiofos_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394145
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_CONF384_octanol
Cl	-1.045152	1.375203	-2.416963
Cl	-5.320957	-0.929967	-0.117684
S	1.290109	-0.872958	-0.825169
S	1.512113	0.032981	2.456009
P	1.328644	0.611798	0.631409
O	-0.008231	1.495852	0.297710
O	2.343049	1.720261	0.105459
C	1.404204	-2.422675	0.144098
C	2.822774	-2.843358	0.474834
C	3.683487	-3.123312	-0.744778
C	-1.240862	0.912931	0.226855
C	3.711667	1.803472	0.549010
C	-1.856245	0.795834	-1.014993
C	-1.902146	0.475615	1.362993
C	4.604329	0.804588	-0.143988
C	-3.117157	0.234689	-1.128933
C	-3.161618	-0.092451	1.263802
C	-3.753371	-0.213650	0.017554
H	0.913516	-3.161478	-0.493005
H	0.793625	-2.311971	1.038983
H	3.289157	-2.086107	1.108170
H	2.747859	-3.747274	1.086694
H	4.681394	-3.448583	-0.449260
H	3.249945	-3.910420	-1.364706
H	3.802835	-2.236806	-1.369914
H	4.013306	2.823518	0.315688
H	3.751538	1.683009	1.633652
H	-1.438231	0.589317	2.333324
H	4.524925	0.878576	-1.228821
H	5.639557	1.010163	0.131152
H	4.384304	-0.221130	0.153422
H	-3.588387	0.146082	-2.098185
H	-3.669843	-0.433970	2.154916

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	1.720192
Cl2	C18	1.728793
S3	C8	1.831425
S3	P5	2.080290
S4	P5	1.922981
P5	O6	1.637114
P5	O7	1.591958
O6	C11	1.365356
O7	C12	1.441103
C8	C9	1.516147
C8	H20	1.088982
C8	H19	1.092019
C9	H21	1.091813
C9	H22	1.094097
C9	C10	1.518767
C10	H25	1.091298
C10	H24	1.091700
C10	H23	1.090390
C11	C13	1.390897
C11	C14	1.385407
C12	H27	1.092039
C12	H26	1.088999
C12	C15	1.508264
C13	C16	1.384834
C14	H28	1.081521
C14	C17	1.385210
C15	H30	1.090715
C15	H29	1.090249
C15	H31	1.090395
C16	C18	1.385716
C16	H32	1.081369
C17	C18	1.384917
C17	H33	1.081209

Solvation input


CPCM Dielectric	-0.01439227Eh
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	-2637.00869799	Eh
Nuclear Repulsion	2147.05230424	Eh
Electronic Energy	-4784.06100223	Eh
One Electron Energy	-7906.24352889	Eh
Two Electron Energy	3122.18252666	Eh
Potential Energy	-5268.03288613	Eh
Kinetic Energy	2631.02418814	Eh
Virial Ratio	2.00227459
Dispersion correction	-0.018405156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.65246	-37.60066	1.05180
y	-14.62742	13.70842	-0.91899
z	5.46024	-5.42939	0.03085
μ [Debye]			3.55106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00869799	Eh
Final Single Point Energy	-2637.02710315
CPCM Dielectric	-0.01439227	Eh
Nuclear Repulsion	2147.05230424	Eh
Dispersion correction	-0.018405156	Eh

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