Prothiofos_CONF201_octanol

Title:	Prothiofos_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394221
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_CONF201_octanol
Cl	-1.680555	-0.615725	2.314014
Cl	-5.062607	-0.088175	-1.828853
S	1.338179	-0.949743	-0.896506
S	2.751322	0.745729	1.750312
P	1.544453	0.757982	0.260171
O	0.039667	1.128328	0.777027
O	1.756924	1.872221	-0.863718
C	1.304012	-2.265098	0.382454
C	2.667435	-2.880206	0.631389
C	2.580667	-3.977155	1.681611
C	-1.120737	0.842605	0.120273
C	3.047897	2.413100	-1.216874
C	-2.049753	0.029051	0.760394
C	-1.421005	1.365207	-1.128021
C	3.836368	1.486110	-2.105840
C	-3.270304	-0.257732	0.171205
C	-2.632588	1.079397	-1.733673
C	-3.546182	0.269270	-1.079383
H	0.602080	-3.004193	-0.006148
H	0.867896	-1.867427	1.299266
H	3.060014	-3.287692	-0.302789
H	3.362348	-2.104397	0.957582
H	3.556513	-4.433031	1.851187
H	2.230829	-3.584458	2.637685
H	1.895360	-4.770420	1.377239
H	2.821380	3.346843	-1.729357
H	3.598818	2.653978	-0.305917
H	-0.717477	2.011680	-1.633714
H	4.142984	0.578119	-1.585996
H	3.273762	1.206440	-2.996663
H	4.741599	2.000712	-2.431798
H	-3.985349	-0.888456	0.681150
H	-2.854939	1.491860	-2.707817

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	1.722144
Cl2	C18	1.728877
S3	P5	2.072866
S3	C8	1.834956
S4	P5	1.917603
P5	O7	1.596809
P5	O6	1.633609
O6	C11	1.363635
O7	C12	1.443565
C8	H20	1.090359
C8	H19	1.090863
C8	C9	1.516327
C9	H22	1.091414
C9	H21	1.092177
C9	C10	1.521115
C10	H25	1.091585
C10	H23	1.090346
C10	H24	1.091181
C11	C13	1.390933
C11	C14	1.386186
C12	H26	1.088956
C12	H27	1.091503
C12	C15	1.507069
C13	C16	1.385328
C14	C17	1.384354
C14	H28	1.081020
C15	H31	1.091104
C15	H30	1.090095
C15	H29	1.090275
C16	H32	1.081271
C16	C18	1.384850
C17	H33	1.080982
C17	C18	1.385300

Solvation input


CPCM Dielectric	-0.01531700Eh
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	-2637.01007917	Eh
Nuclear Repulsion	2132.98376289	Eh
Electronic Energy	-4769.99384205	Eh
One Electron Energy	-7877.87996328	Eh
Two Electron Energy	3107.88612123	Eh
Potential Energy	-5268.01549727	Eh
Kinetic Energy	2631.00541810	Eh
Virial Ratio	2.00228227
Dispersion correction	-0.018259145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.88894	-32.53299	0.35595
y	-9.87080	9.59741	-0.27339
z	-5.62654	4.00830	-1.61824
μ [Debye]			4.26851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01007917	Eh
Final Single Point Energy	-2637.02833831
CPCM Dielectric	-0.015317	Eh
Nuclear Repulsion	2132.98376289	Eh
Dispersion correction	-0.018259145	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License