Prothiofos_CONF209_octanol

Title:	Prothiofos_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394218
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_CONF209_octanol
Cl	-1.078525	2.967416	-0.828613
Cl	-5.622253	0.341119	0.321304
S	1.619932	-2.103275	-0.919372
S	0.981189	-0.340812	1.958057
P	1.321457	-0.304265	0.068528
O	0.114326	0.335443	-0.834534
O	2.523103	0.595045	-0.457686
C	2.295177	-3.211036	0.374590
C	3.807937	-3.327872	0.374239
C	4.545096	-2.040481	0.697757
C	-1.208311	0.293215	-0.519338
C	2.720533	1.947152	0.021634
C	-1.911523	1.493457	-0.509592
C	-1.878197	-0.890516	-0.252976
C	3.941811	2.011390	0.901913
C	-3.273150	1.515760	-0.258796
C	-3.237347	-0.882261	0.011307
C	-3.923024	0.321335	0.004307
H	1.834028	-4.175773	0.160873
H	1.909162	-2.875928	1.338706
H	4.053810	-4.089526	1.120317
H	4.145849	-3.723589	-0.586289
H	5.615073	-2.226884	0.797214
H	4.421588	-1.296620	-0.089073
H	4.197707	-1.603688	1.635569
H	2.838625	2.562933	-0.869677
H	1.837381	2.304337	0.555328
H	-1.345682	-1.832566	-0.269986
H	3.821487	1.401563	1.797432
H	4.837275	1.685300	0.371954
H	4.098865	3.043332	1.218647
H	-3.811859	2.453272	-0.263194
H	-3.750308	-1.811902	0.215368

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	1.722851
Cl2	C18	1.728658
S3	P5	2.073999
S3	C8	1.832329
S4	P5	1.920270
P5	O6	1.637655
P5	O7	1.590476
O6	C11	1.360331
O7	C12	1.448074
C8	C9	1.517265
C8	H20	1.091249
C8	H19	1.090436
C9	H22	1.092424
C9	C10	1.518368
C9	H21	1.094168
C10	H24	1.089810
C10	H23	1.090637
C10	H25	1.091310
C11	C13	1.391109
C11	C14	1.385971
C12	H27	1.091956
C12	H26	1.089756
C12	C15	1.506830
C13	C16	1.384711
C14	H28	1.082275
C14	C17	1.384631
C15	H30	1.090434
C15	H31	1.090821
C15	H29	1.090101
C16	H32	1.081275
C16	C18	1.384995
C17	H33	1.081204
C17	C18	1.385224

Solvation input


CPCM Dielectric	-0.01391601Eh
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	-2637.01037823	Eh
Nuclear Repulsion	2117.20380086	Eh
Electronic Energy	-4754.21417909	Eh
One Electron Energy	-7846.55611402	Eh
Two Electron Energy	3092.34193493	Eh
Potential Energy	-5268.01997927	Eh
Kinetic Energy	2631.00960104	Eh
Virial Ratio	2.00228079
Dispersion correction	-0.018577612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.74346	-39.67804	1.06542
y	-13.66666	12.94525	-0.72140
z	6.83514	-6.96896	-0.13382
μ [Debye]			3.28813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01037823	Eh
Final Single Point Energy	-2637.02895585
CPCM Dielectric	-0.01391601	Eh
Nuclear Repulsion	2117.20380086	Eh
Dispersion correction	-0.018577612	Eh

Report data

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