Prothiofos_CONF78_octanol

Title:	Prothiofos_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393984
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_CONF78_octanol
Cl	-1.398059	-1.995077	1.146151
Cl	-5.208624	1.500839	-0.280683
S	3.123934	-0.936452	-0.632501
S	1.307762	0.770130	1.729311
P	1.535996	0.282939	-0.113921
O	0.273470	-0.521769	-0.781106
O	1.691474	1.475331	-1.167212
C	3.375791	-1.927376	0.883733
C	2.301117	-2.956437	1.173755
C	2.037447	-3.931650	0.041094
C	-0.998630	-0.027073	-0.659913
C	2.238091	2.763949	-0.817737
C	-1.888861	-0.628490	0.223499
C	-1.429011	1.034513	-1.440909
C	3.736414	2.734403	-0.650640
C	-3.188937	-0.163582	0.344280
C	-2.724975	1.509270	-1.331467
C	-3.590344	0.911746	-0.430517
H	3.508394	-1.237898	1.717259
H	4.339951	-2.408089	0.703404
H	2.631124	-3.503234	2.062261
H	1.378611	-2.448496	1.459184
H	2.952781	-4.437066	-0.273715
H	1.328153	-4.699088	0.351778
H	1.615142	-3.432381	-0.831644
H	1.950134	3.414698	-1.641936
H	1.747670	3.129500	0.086229
H	-0.755720	1.488000	-2.154627
H	4.042976	2.140078	0.210406
H	4.234542	2.345863	-1.538833
H	4.089810	3.753488	-0.488017
H	-3.872621	-0.635718	1.036377
H	-3.047673	2.337286	-1.947039

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	1.720388
Cl2	C18	1.728673
S3	C8	1.828750
S3	P5	2.068184
S4	P5	1.920143
P5	O6	1.639104
P5	O7	1.598560
O6	C11	1.370274
O7	C12	1.442726
C8	H19	1.089830
C8	C9	1.515917
C8	H20	1.092341
C9	H21	1.094228
C9	C10	1.517723
C9	H22	1.091096
C10	H25	1.090542
C10	H23	1.091964
C10	H24	1.090222
C11	C13	1.390910
C11	C14	1.386415
C12	C15	1.507901
C12	H26	1.088897
C12	H27	1.091465
C13	C16	1.385974
C14	C17	1.384520
C14	H28	1.080909
C15	H29	1.090231
C15	H31	1.090811
C15	H30	1.089946
C16	H32	1.081358
C16	C18	1.384835
C17	C18	1.384778
C17	H33	1.081052

Solvation input


CPCM Dielectric	-0.01447299Eh
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	-2637.01068873	Eh
Nuclear Repulsion	2151.09805153	Eh
Electronic Energy	-4788.10874026	Eh
One Electron Energy	-7914.62757171	Eh
Two Electron Energy	3126.51883145	Eh
Potential Energy	-5268.02776944	Eh
Kinetic Energy	2631.01708071	Eh
Virial Ratio	2.00227806
Dispersion correction	-0.018888683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.57018	-30.51836	1.05182
y	-3.16366	3.64429	0.48063
z	-2.22789	1.54167	-0.68622
μ [Debye]			3.41796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01068873	Eh
Final Single Point Energy	-2637.02957741
CPCM Dielectric	-0.01447299	Eh
Nuclear Repulsion	2151.09805153	Eh
Dispersion correction	-0.018888683	Eh

Report data

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