Prothiofos_CONF394_octanol

Title:	Prothiofos_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394142
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_CONF394_octanol
Cl	-0.881492	1.765952	-2.279532
Cl	-5.143986	-0.523910	0.054730
S	2.240960	-1.752623	0.843392
S	1.441630	0.908157	2.651217
P	1.808879	0.262852	0.882879
O	0.616769	0.488240	-0.213849
O	3.006318	0.927142	0.076590
C	2.371712	-2.126176	-0.955484
C	1.110548	-2.733333	-1.540191
C	0.752484	-4.086095	-0.950231
C	-0.707009	0.224198	-0.074653
C	3.370538	2.321427	0.199979
C	-1.550876	0.783174	-1.032633
C	-1.253128	-0.572805	0.921451
C	2.408702	3.245493	-0.503876
C	-2.915295	0.555741	-1.002100
C	-2.619156	-0.802264	0.964992
C	-3.439620	-0.237656	0.005108
H	3.208025	-2.823813	-1.026127
H	2.672662	-1.223689	-1.485610
H	0.273966	-2.040687	-1.432532
H	1.282545	-2.838724	-2.615485
H	0.535512	-4.020763	0.117546
H	-0.133093	-4.498002	-1.435062
H	1.564636	-4.803769	-1.082055
H	3.459863	2.574708	1.258061
H	4.362652	2.379252	-0.243988
H	-0.629733	-1.029354	1.677096
H	2.269640	2.965376	-1.547826
H	1.435325	3.281702	-0.014924
H	2.822557	4.254544	-0.482543
H	-3.554723	0.995307	-1.755318
H	-3.028705	-1.422938	1.749877

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	1.722987
Cl2	C18	1.728950
S3	C8	1.841899
S3	P5	2.061648
S4	P5	1.917892
P5	O7	1.589101
P5	O6	1.635463
O6	C11	1.357012
O7	C12	1.446344
C8	C9	1.516923
C8	H20	1.089076
C8	H19	1.091379
C9	H22	1.094051
C9	C10	1.518627
C9	H21	1.091430
C10	H23	1.091555
C10	H24	1.090401
C10	H25	1.091799
C11	C13	1.393661
C11	C14	1.387690
C12	H27	1.088458
C12	H26	1.091635
C12	C15	1.508124
C13	C16	1.383581
C14	C17	1.385850
C14	H28	1.080767
C15	H31	1.090832
C15	H29	1.089787
C15	H30	1.089884
C16	C18	1.385230
C16	H32	1.081399
C17	H33	1.081208
C17	C18	1.383228

Solvation input


CPCM Dielectric	-0.01507158Eh
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	-2637.01094158	Eh
Nuclear Repulsion	2145.58235901	Eh
Electronic Energy	-4782.59330058	Eh
One Electron Energy	-7902.74318582	Eh
Two Electron Energy	3120.14988524	Eh
Potential Energy	-5268.00969871	Eh
Kinetic Energy	2630.99875714	Eh
Virial Ratio	2.00228513
Dispersion correction	-0.019029485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.77208	-20.94726	0.82482
y	-9.54434	9.11475	-0.42959
z	-5.77933	4.25869	-1.52063
μ [Debye]			4.53068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01094158	Eh
Final Single Point Energy	-2637.02997106
CPCM Dielectric	-0.01507158	Eh
Nuclear Repulsion	2145.58235901	Eh
Dispersion correction	-0.019029485	Eh

Report data

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