Prothiofos_CONF99_octanol

Title:	Prothiofos_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393974
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_CONF99_octanol
Cl	-0.447199	1.454301	-2.199982
Cl	-4.856968	-1.059040	-0.440104
S	1.907295	-0.784445	-0.830832
S	1.803965	-0.497744	2.587937
P	1.750540	0.390549	0.887227
O	0.407215	1.282382	0.581917
O	2.839656	1.539822	0.782433
C	2.233648	-2.478161	-0.206937
C	1.090358	-3.431866	-0.506283
C	-0.220755	-3.079187	0.174902
C	-0.812761	0.713385	0.364166
C	3.072417	2.356433	-0.387332
C	-1.342115	0.727853	-0.921570
C	-1.548773	0.168336	1.403493
C	2.426613	3.713372	-0.250498
C	-2.589895	0.184764	-1.177225
C	-2.797035	-0.380031	1.162597
C	-3.301295	-0.374141	-0.127553
H	2.434794	-2.418338	0.863313
H	3.151153	-2.797846	-0.700113
H	0.943263	-3.510292	-1.585985
H	1.426652	-4.418546	-0.174245
H	-0.094170	-2.959013	1.251682
H	-0.642469	-2.154438	-0.219182
H	-0.958880	-3.865476	0.013640
H	4.155328	2.448181	-0.459184
H	2.730866	1.849228	-1.292807
H	-1.147610	0.178235	2.407991
H	2.736170	4.331583	-1.093702
H	1.339465	3.657616	-0.261430
H	2.743360	4.216067	0.663636
H	-2.995100	0.199865	-2.179705
H	-3.365882	-0.804990	1.978026

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	1.721319
Cl2	C18	1.728263
S3	C8	1.834237
S3	P5	2.087321
S4	P5	1.919462
P5	O7	1.586816
P5	O6	1.641067
O6	C11	1.363640
O7	C12	1.445469
C8	H20	1.089604
C8	C9	1.518642
C8	H19	1.090630
C9	H21	1.092494
C9	H22	1.094020
C9	C10	1.519017
C10	H23	1.090835
C10	H25	1.090451
C10	H24	1.090094
C11	C14	1.385277
C11	C13	1.390519
C12	C15	1.508996
C12	H26	1.089163
C12	H27	1.092611
C13	C16	1.384652
C14	H28	1.081687
C14	C17	1.384520
C15	H31	1.090262
C15	H30	1.088632
C15	H29	1.090414
C16	H32	1.081381
C16	C18	1.385740
C17	H33	1.081250
C17	C18	1.385208

Solvation input


CPCM Dielectric	-0.01425294Eh
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	-2637.00740689	Eh
Nuclear Repulsion	2192.48900487	Eh
Electronic Energy	-4829.49641175	Eh
One Electron Energy	-7996.84404623	Eh
Two Electron Energy	3167.34763448	Eh
Potential Energy	-5268.02149475	Eh
Kinetic Energy	2631.01408786	Eh
Virial Ratio	2.00227795
Dispersion correction	-0.020511455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.05701	-16.83788	0.21913
y	-6.51996	6.30260	-0.21735
z	1.81172	-2.99686	-1.18514
μ [Debye]			3.11286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00740689	Eh
Final Single Point Energy	-2637.02791834
CPCM Dielectric	-0.01425294	Eh
Nuclear Repulsion	2192.48900487	Eh
Dispersion correction	-0.020511455	Eh

Report data

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