Prothiofos_CONF719_octanol

Title:	Prothiofos_CONF719_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394000
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_CONF719_octanol
Cl	-0.992338	-1.004448	-2.261080
Cl	-5.487767	0.637194	0.162631
S	1.336708	-1.858041	0.629724
S	1.206123	0.807875	2.523660
P	1.429377	0.196212	0.717602
O	0.345237	0.786208	-0.369522
O	2.758433	0.598207	-0.053749
C	1.957659	-2.331942	-1.036071
C	3.266606	-3.100755	-0.953263
C	4.455692	-2.288880	-0.470239
C	-1.006664	0.734525	-0.196984
C	3.479093	1.823001	0.213598
C	-1.766540	-0.073220	-1.037629
C	-1.649229	1.523816	0.745746
C	2.807591	3.032086	-0.388465
C	-3.147504	-0.106532	-0.935172
C	-3.028193	1.495661	0.864372
C	-3.764982	0.674941	0.026558
H	2.050656	-1.446852	-1.662414
H	1.175944	-2.955671	-1.465382
H	3.132075	-3.984062	-0.323820
H	3.465813	-3.477076	-1.961429
H	5.360107	-2.897983	-0.475904
H	4.636879	-1.425808	-1.112530
H	4.312537	-1.927638	0.548977
H	3.605701	1.937637	1.292108
H	4.461484	1.659853	-0.225561
H	-1.071013	2.177719	1.383386
H	2.632709	2.906196	-1.456940
H	1.860547	3.264455	0.098582
H	3.463094	3.893525	-0.256275
H	-3.726034	-0.734491	-1.598594
H	-3.517746	2.116001	1.602228

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	1.721455
Cl2	C18	1.728563
S3	P5	2.058219
S3	C8	1.839847
S4	P5	1.919849
P5	O6	1.644778
P5	O7	1.588387
O6	C11	1.363846
O7	C12	1.446010
C8	C9	1.520287
C8	H19	1.088273
C8	H20	1.088313
C9	H22	1.094395
C9	H21	1.092945
C9	C10	1.518677
C10	H24	1.090990
C10	H23	1.090415
C10	H25	1.090775
C11	C14	1.387303
C11	C13	1.391599
C12	H27	1.088380
C12	H26	1.091950
C12	C15	1.508404
C13	C16	1.385160
C14	C17	1.384343
C14	H28	1.080975
C15	H30	1.090001
C15	H31	1.090521
C15	H29	1.089987
C16	C18	1.384523
C16	H32	1.081276
C17	C18	1.385053
C17	H33	1.081164

Solvation input


CPCM Dielectric	-0.01500475Eh
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	-2637.00959668	Eh
Nuclear Repulsion	2139.65677028	Eh
Electronic Energy	-4776.66636696	Eh
One Electron Energy	-7891.38007717	Eh
Two Electron Energy	3114.71371022	Eh
Potential Energy	-5268.01592819	Eh
Kinetic Energy	2631.00633152	Eh
Virial Ratio	2.00228174
Dispersion correction	-0.018619605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.35572	-36.17959	1.17614
y	-0.38688	0.63277	0.24589
z	-3.14177	1.73583	-1.40594
μ [Debye]			4.70090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00959668	Eh
Final Single Point Energy	-2637.02821628
CPCM Dielectric	-0.01500475	Eh
Nuclear Repulsion	2139.65677028	Eh
Dispersion correction	-0.018619605	Eh

Report data

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