Prothiofos_CONF167_octanol

Title:	Prothiofos_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394241
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_CONF167_octanol
Cl	-1.032159	2.847444	-1.120621
Cl	-5.614950	0.481955	0.392231
S	1.540318	-2.245715	-0.667195
S	0.948902	-0.194904	2.015225
P	1.290988	-0.354604	0.132628
O	0.100570	0.202434	-0.843838
O	2.530315	0.451099	-0.458755
C	2.524846	-3.058292	0.644187
C	3.942957	-2.540048	0.796787
C	4.770569	-2.595485	-0.475013
C	-1.219845	0.231623	-0.510339
C	2.775875	1.829688	-0.081522
C	-1.894243	1.442260	-0.623129
C	-1.912797	-0.898817	-0.106567
C	3.969790	1.916058	0.832605
C	-3.250314	1.526822	-0.353157
C	-3.266094	-0.827576	0.176531
C	-3.923040	0.385156	0.049735
H	2.524741	-4.107403	0.341811
H	1.965356	-2.988275	1.577107
H	3.928291	-1.522763	1.194684
H	4.412292	-3.155354	1.569589
H	4.383996	-1.921338	-1.240119
H	5.802150	-2.304040	-0.275330
H	4.787373	-3.602386	-0.896647
H	2.950024	2.362493	-1.015722
H	1.892590	2.266741	0.388679
H	-1.404371	-1.850885	-0.026321
H	4.856751	1.476625	0.375401
H	4.185580	2.965173	1.039242
H	3.782361	1.419697	1.784671
H	-3.766610	2.472120	-0.449184
H	-3.796344	-1.716308	0.489298

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	1.721984
Cl2	C18	1.728940
S3	P5	2.068377
S3	C8	1.830109
S4	P5	1.920078
P5	O6	1.637337
P5	O7	1.592113
O6	C11	1.362193
O7	C12	1.450211
C8	H20	1.090079
C8	H19	1.091817
C8	C9	1.517532
C9	H21	1.092431
C9	H22	1.093663
C9	C10	1.518384
C10	H25	1.091745
C10	H23	1.090550
C10	H24	1.090400
C11	C13	1.390387
C11	C14	1.386041
C12	H26	1.089467
C12	C15	1.506161
C12	H27	1.091923
C13	C16	1.385267
C14	H28	1.082298
C14	C17	1.384425
C15	H29	1.090338
C15	H30	1.090828
C15	H31	1.089924
C16	C18	1.385021
C16	H32	1.081375
C17	H33	1.081126
C17	C18	1.385054

Solvation input


CPCM Dielectric	-0.01427181Eh
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	-2637.01158879	Eh
Nuclear Repulsion	2117.71762964	Eh
Electronic Energy	-4754.72921843	Eh
One Electron Energy	-7847.55155062	Eh
Two Electron Energy	3092.82233219	Eh
Potential Energy	-5268.02604716	Eh
Kinetic Energy	2631.01445837	Eh
Virial Ratio	2.00227940
Dispersion correction	-0.018325319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.18687	-40.95351	1.23337
y	-13.58238	12.95584	-0.62654
z	5.06174	-5.15542	-0.09368
μ [Debye]			3.52433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01158879	Eh
Final Single Point Energy	-2637.02991411
CPCM Dielectric	-0.01427181	Eh
Nuclear Repulsion	2117.71762964	Eh
Dispersion correction	-0.018325319	Eh

Report data

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