Prothiofos_CONF544_octanol

Title:	Prothiofos_CONF544_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394065
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_CONF544_octanol
Cl	-1.571398	0.502590	-2.851955
Cl	-5.328072	1.950219	0.712370
S	2.416196	-1.055890	-1.320016
S	0.242491	-2.242016	1.046699
P	1.103136	-0.723663	0.257596
O	0.150084	0.321292	-0.558818
O	1.838947	0.156452	1.368284
C	3.314774	-2.513626	-0.674742
C	4.259627	-2.219008	0.476493
C	5.018046	-3.471722	0.893085
C	-1.116913	0.672083	-0.202704
C	2.592297	1.357852	1.089300
C	-2.047829	0.815892	-1.226919
C	-1.499965	0.921276	1.106705
C	1.781635	2.599916	1.365024
C	-3.345039	1.217324	-0.954689
C	-2.797241	1.312494	1.392917
C	-3.708751	1.456914	0.360614
H	3.863636	-2.878949	-1.544635
H	2.577715	-3.274188	-0.413323
H	4.960628	-1.435237	0.181091
H	3.701449	-1.837428	1.333358
H	4.335757	-4.258186	1.220955
H	5.616842	-3.869811	0.072154
H	5.694073	-3.257135	1.721409
H	3.460648	1.308522	1.745522
H	2.961120	1.347900	0.061380
H	-0.790611	0.829496	1.917932
H	2.425700	3.470928	1.236157
H	0.942028	2.708798	0.679202
H	1.405589	2.616485	2.388058
H	-4.056929	1.333158	-1.760573
H	-3.083824	1.504877	2.417684

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	1.722175
Cl2	C18	1.728954
S3	C8	1.829977
S3	P5	2.079269
S4	P5	1.915408
P5	O6	1.633025
P5	O7	1.596762
O6	C11	1.362040
O7	C12	1.445244
C8	C9	1.518186
C8	H19	1.091524
C8	H20	1.090894
C9	H22	1.091505
C9	C10	1.522511
C9	H21	1.092228
C10	H25	1.090496
C10	H23	1.091578
C10	H24	1.091311
C11	C13	1.391511
C11	C14	1.386859
C12	C15	1.508615
C12	H26	1.089539
C12	H27	1.092130
C13	C16	1.384923
C14	H28	1.081525
C14	C17	1.384880
C15	H29	1.090912
C15	H31	1.090084
C15	H30	1.089563
C16	C18	1.385537
C16	H32	1.081505
C17	H33	1.081336
C17	C18	1.384687

Solvation input


CPCM Dielectric	-0.01735479Eh
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	-2637.01152833	Eh
Nuclear Repulsion	2105.58965664	Eh
Electronic Energy	-4742.60118496	Eh
One Electron Energy	-7822.95727381	Eh
Two Electron Energy	3080.35608884	Eh
Potential Energy	-5268.00003710	Eh
Kinetic Energy	2630.98850878	Eh
Virial Ratio	2.00228926
Dispersion correction	-0.018170347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.03741	-39.01271	2.02470
y	-7.47386	8.57563	1.10177
z	13.48875	-13.10238	0.38637
μ [Debye]			5.94073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01152833	Eh
Final Single Point Energy	-2637.02969867
CPCM Dielectric	-0.01735479	Eh
Nuclear Repulsion	2105.58965664	Eh
Dispersion correction	-0.018170347	Eh

Report data

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