Prothiofos_CONF514_octanol

Title:	Prothiofos_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394079
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_CONF514_octanol
Cl	-1.078894	-1.488582	-1.999899
Cl	-5.319705	1.075985	0.065725
S	3.186168	-0.662470	0.067237
S	0.935162	-0.286430	2.597145
P	1.569372	0.333071	0.897072
O	0.469637	0.273763	-0.320281
O	2.047328	1.851254	0.921833
C	2.932950	-2.363800	0.693902
C	1.824085	-3.140710	0.010769
C	2.046796	-3.354271	-1.475796
C	-0.866488	0.491944	-0.181016
C	2.022004	2.790060	-0.177184
C	-1.726871	-0.292347	-0.944098
C	-1.398233	1.469018	0.647664
C	3.050785	2.498570	-1.240936
C	-3.098237	-0.112883	-0.880619
C	-2.768374	1.653170	0.726875
C	-3.607569	0.857068	-0.033353
H	2.781307	-2.299274	1.771680
H	3.902568	-2.839777	0.530617
H	1.766953	-4.109009	0.515992
H	0.862993	-2.653628	0.187976
H	2.065537	-2.411565	-2.023674
H	2.993582	-3.865479	-1.662402
H	1.253336	-3.967261	-1.904031
H	1.017951	2.834636	-0.602567
H	2.220692	3.751804	0.292673
H	-0.751068	2.106319	1.235557
H	3.043522	3.318503	-1.960698
H	4.056189	2.431965	-0.824980
H	2.833920	1.583927	-1.794165
H	-3.753706	-0.728964	-1.480684
H	-3.168456	2.416296	1.379679

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	1.722082
Cl2	C18	1.728916
S3	P5	2.072138
S3	C8	1.830670
S4	P5	1.917355
P5	O7	1.591834
P5	O6	1.641610
O6	C11	1.360966
O7	C12	1.445627
C8	H20	1.092417
C8	H19	1.090305
C8	C9	1.516523
C9	H21	1.093671
C9	C10	1.518250
C9	H22	1.091947
C10	H23	1.090512
C10	H24	1.092044
C10	H25	1.090285
C11	C14	1.387133
C11	C13	1.392001
C12	H27	1.088666
C12	C15	1.508285
C12	H26	1.091357
C13	C16	1.384515
C14	C17	1.384728
C14	H28	1.081940
C15	H30	1.090088
C15	H29	1.091055
C15	H31	1.090717
C16	H32	1.081329
C16	C18	1.384949
C17	H33	1.081009
C17	C18	1.384187

Solvation input


CPCM Dielectric	-0.01716149Eh
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	-2637.00846012	Eh
Nuclear Repulsion	2150.99771679	Eh
Electronic Energy	-4788.00617692	Eh
One Electron Energy	-7913.74055709	Eh
Two Electron Energy	3125.73438017	Eh
Potential Energy	-5268.00736677	Eh
Kinetic Energy	2630.99890664	Eh
Virial Ratio	2.00228413
Dispersion correction	-0.019275189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.03338	-26.34471	0.68868
y	-3.86529	4.51348	0.64819
z	-4.63287	3.46790	-1.16496
μ [Debye]			3.81402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00846012	Eh
Final Single Point Energy	-2637.02773531
CPCM Dielectric	-0.01716149	Eh
Nuclear Repulsion	2150.99771679	Eh
Dispersion correction	-0.019275189	Eh

Report data

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