Prothiofos_CONF499_octanol

Title:	Prothiofos_CONF499_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394089
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_CONF499_octanol
Cl	-1.168017	3.049913	-0.675113
Cl	-5.493655	0.080194	0.498376
S	1.905483	-1.684724	-1.285587
S	1.138179	-0.261135	1.754713
P	1.437961	-0.036893	-0.129645
O	0.149948	0.496433	-0.985452
O	2.540317	1.025672	-0.566135
C	3.225767	-2.461776	-0.274926
C	2.702388	-3.559398	0.630905
C	3.837679	-4.216175	1.401993
C	-1.147279	0.360018	-0.595360
C	2.825891	2.207126	0.222524
C	-1.908321	1.513098	-0.440575
C	-1.732302	-0.878880	-0.391300
C	4.082637	2.003364	1.028008
C	-3.251907	1.435368	-0.113133
C	-3.070593	-0.971819	-0.049296
C	-3.818360	0.186871	0.084125
H	3.750448	-1.686560	0.285770
H	3.934668	-2.855644	-1.004998
H	1.971283	-3.140384	1.324540
H	2.179365	-4.307326	0.030617
H	4.570956	-4.666161	0.730162
H	4.362497	-3.495263	2.031464
H	3.460024	-5.005959	2.052218
H	2.941411	3.015121	-0.498797
H	1.980342	2.453910	0.866958
H	-1.150279	-1.783295	-0.514762
H	3.963362	1.204670	1.760345
H	4.933847	1.767398	0.388744
H	4.316092	2.921424	1.568878
H	-3.839479	2.336813	-0.006040
H	-3.518773	-1.943435	0.105768

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	1.721876
Cl2	C18	1.729045
S3	P5	2.066428
S3	C8	1.835319
S4	P5	1.921187
P5	O6	1.635793
P5	O7	1.592092
O6	C11	1.361462
O7	C12	1.448920
C8	H19	1.091160
C8	H20	1.091182
C8	C9	1.516321
C9	H22	1.092380
C9	C10	1.521453
C9	H21	1.091429
C10	H23	1.091577
C10	H24	1.091504
C10	H25	1.090493
C11	C13	1.390229
C11	C14	1.385193
C12	H27	1.091398
C12	H26	1.089268
C12	C15	1.506564
C13	C16	1.385093
C14	C17	1.384423
C14	H28	1.082571
C15	H30	1.090365
C15	H31	1.090814
C15	H29	1.090163
C16	C18	1.385108
C16	H32	1.081348
C17	H33	1.081179
C17	C18	1.385467

Solvation input


CPCM Dielectric	-0.01483005Eh
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	-2637.01075015	Eh
Nuclear Repulsion	2100.13530934	Eh
Electronic Energy	-4737.14605949	Eh
One Electron Energy	-7812.39226030	Eh
Two Electron Energy	3075.24620081	Eh
Potential Energy	-5268.02152693	Eh
Kinetic Energy	2631.01077678	Eh
Virial Ratio	2.00228048
Dispersion correction	-0.017323031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.24728	-37.88555	1.36172
y	-18.45227	17.92622	-0.52605
z	8.65581	-8.77423	-0.11842
μ [Debye]			3.72271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01075015	Eh
Final Single Point Energy	-2637.02807319
CPCM Dielectric	-0.01483005	Eh
Nuclear Repulsion	2100.13530934	Eh
Dispersion correction	-0.017323031	Eh

Report data

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