Prothiofos_CONF633_octanol

Title:	Prothiofos_CONF633_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394027
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_CONF633_octanol
Cl	-1.777571	-0.186600	-2.738713
Cl	-5.348030	1.925223	0.680419
S	2.288099	-1.414270	-1.151681
S	0.320725	-1.903319	1.614746
P	1.111017	-0.663701	0.387388
O	0.093318	0.169085	-0.584990
O	1.933184	0.469495	1.157559
C	3.195701	-2.726036	-0.249284
C	4.266172	-2.233823	0.706691
C	5.384896	-1.457790	0.034658
C	-1.156991	0.579068	-0.233461
C	2.487959	1.621757	0.482783
C	-2.157601	0.470816	-1.194137
C	-1.461301	1.114587	1.008869
C	3.707640	2.078271	1.238802
C	-3.448892	0.893329	-0.925196
C	-2.751648	1.528740	1.294451
C	-3.735123	1.411771	0.326984
H	3.634121	-3.326040	-1.049357
H	2.457777	-3.350326	0.254676
H	3.815889	-1.640711	1.505565
H	4.678680	-3.122565	1.192935
H	5.018852	-0.550897	-0.448785
H	6.141624	-1.160115	0.761073
H	5.880319	-2.061176	-0.728503
H	2.751752	1.372001	-0.548065
H	1.723781	2.400527	0.457120
H	-0.698076	1.227054	1.767158
H	4.104777	2.975084	0.762103
H	3.471853	2.327582	2.273724
H	4.491199	1.319775	1.231282
H	-4.216443	0.808328	-1.682291
H	-2.977150	1.939414	2.268712

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	1.721143
Cl2	C18	1.729167
S3	C8	1.832701
S3	P5	2.077886
S4	P5	1.915104
P5	O7	1.597891
P5	O6	1.635470
O6	C11	1.361959
O7	C12	1.445962
C8	H20	1.090067
C8	H19	1.091940
C8	C9	1.517257
C9	H22	1.093827
C9	H21	1.092125
C9	C10	1.518354
C10	H24	1.090379
C10	H25	1.091757
C10	H23	1.090945
C11	C13	1.391344
C11	C14	1.386639
C12	H26	1.092983
C12	C15	1.505852
C12	H27	1.091380
C13	C16	1.385019
C14	C17	1.384946
C14	H28	1.081741
C15	H29	1.090520
C15	H31	1.090567
C15	H30	1.090328
C16	C18	1.385159
C16	H32	1.081459
C17	H33	1.081059
C17	C18	1.384521

Solvation input


CPCM Dielectric	-0.01731254Eh
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	-2637.01170522	Eh
Nuclear Repulsion	2105.41319482	Eh
Electronic Energy	-4742.42490004	Eh
One Electron Energy	-7822.62170563	Eh
Two Electron Energy	3080.19680560	Eh
Potential Energy	-5268.00655871	Eh
Kinetic Energy	2630.99485350	Eh
Virial Ratio	2.00228691
Dispersion correction	-0.018240559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.60353	-44.61001	1.99352
y	-1.92465	2.95362	1.02898
z	9.90189	-9.95357	-0.05168
μ [Debye]			5.70383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01170522	Eh
Final Single Point Energy	-2637.02994578
CPCM Dielectric	-0.01731254	Eh
Nuclear Repulsion	2105.41319482	Eh
Dispersion correction	-0.018240559	Eh

Report data

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