Prothiofos_CONF665_octanol

Title:	Prothiofos_CONF665_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394021
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_CONF665_octanol
Cl	-1.362644	0.244272	2.538739
Cl	-5.049109	0.017862	-1.359445
S	1.257797	-1.569762	-0.759710
S	3.145584	0.485762	1.268325
P	1.807573	0.308786	-0.094940
O	0.433831	1.038686	0.424331
O	2.121493	0.941651	-1.526098
C	0.852666	-2.406139	0.827628
C	1.656605	-3.685756	0.987904
C	3.143756	-3.456848	1.191374
C	-0.822558	0.796505	-0.042458
C	2.941637	2.122415	-1.683289
C	-1.792782	0.418479	0.880578
C	-1.173003	0.939121	-1.376485
C	2.274009	3.374842	-1.172257
C	-3.099379	0.185810	0.484987
C	-2.473522	0.701230	-1.787711
C	-3.424136	0.322640	-0.854061
H	-0.216670	-2.610323	0.803999
H	1.046505	-1.725236	1.657377
H	1.241955	-4.208465	1.854369
H	1.485342	-4.341325	0.130343
H	3.595977	-2.948414	0.338910
H	3.332966	-2.848072	2.076352
H	3.665067	-4.405545	1.323185
H	3.901020	1.957749	-1.189128
H	3.121320	2.186030	-2.754956
H	-0.435848	1.244783	-2.106172
H	2.899381	4.231371	-1.427914
H	1.296867	3.529854	-1.630318
H	2.157678	3.370480	-0.088172
H	-3.844298	-0.104243	1.213078
H	-2.734245	0.812641	-2.830997

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	1.721878
Cl2	C18	1.728826
S3	P5	2.067152
S3	C8	1.839375
S4	P5	1.918355
P5	O7	1.596019
P5	O6	1.639989
O6	C11	1.362005
O7	C12	1.446219
C8	H19	1.088912
C8	H20	1.090727
C8	C9	1.519680
C9	C10	1.518360
C9	H22	1.092938
C9	H21	1.093582
C10	H24	1.090685
C10	H25	1.090489
C10	H23	1.090735
C11	C14	1.386643
C11	C13	1.391486
C12	H27	1.088487
C12	C15	1.508461
C12	H26	1.091662
C13	C16	1.384855
C14	C17	1.384575
C14	H28	1.081328
C15	H29	1.090914
C15	H31	1.090317
C15	H30	1.090255
C16	C18	1.384644
C16	H32	1.081273
C17	C18	1.385171
C17	H33	1.081127

Solvation input


CPCM Dielectric	-0.01590852Eh
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	-2637.00888648	Eh
Nuclear Repulsion	2149.27566800	Eh
Electronic Energy	-4786.28455448	Eh
One Electron Energy	-7910.31988801	Eh
Two Electron Energy	3124.03533353	Eh
Potential Energy	-5268.01487827	Eh
Kinetic Energy	2631.00599179	Eh
Virial Ratio	2.00228160
Dispersion correction	-0.019254850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.89187	-26.30102	-0.40916
y	-6.11277	6.09413	-0.01864
z	-4.12817	2.92071	-1.20746
μ [Debye]			3.24088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00888648	Eh
Final Single Point Energy	-2637.02814133
CPCM Dielectric	-0.01590852	Eh
Nuclear Repulsion	2149.275668	Eh
Dispersion correction	-0.019254850	Eh

Report data

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