Prothiofos_CONF718_octanol

Title:	Prothiofos_CONF718_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394001
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_CONF718_octanol
Cl	-1.249606	1.734560	2.220905
Cl	-4.791020	0.824663	-1.715979
S	2.282755	-1.643665	-0.990550
S	3.063819	0.432117	1.615298
P	1.832214	-0.016094	0.215730
O	0.349163	-0.275935	0.875680
O	1.566517	1.027722	-0.957328
C	3.062265	-2.774216	0.217188
C	2.120233	-3.395934	1.231385
C	1.011407	-4.235300	0.622428
C	-0.831959	-0.038833	0.233855
C	1.380090	2.441658	-0.696476
C	-1.701122	0.899086	0.783729
C	-1.202860	-0.709971	-0.920541
C	0.368993	2.979655	-1.673686
C	-2.926020	1.166185	0.194318
C	-2.418940	-0.446211	-1.527176
C	-3.269126	0.492123	-0.966031
H	3.873729	-2.230241	0.701527
H	3.517192	-3.540265	-0.414245
H	2.739064	-4.023618	1.878286
H	1.702008	-2.622611	1.878856
H	1.415938	-5.045291	0.012703
H	0.397119	-4.684814	1.403017
H	0.350311	-3.641234	-0.009736
H	1.052468	2.606225	0.331780
H	2.349153	2.926515	-0.817299
H	-0.547829	-1.456579	-1.349370
H	0.242445	4.048248	-1.497346
H	0.696769	2.848241	-2.704996
H	-0.604023	2.502604	-1.550778
H	-3.593465	1.894675	0.634418
H	-2.694352	-0.974305	-2.429463

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	1.722602
Cl2	C18	1.728921
S3	P5	2.075352
S3	C8	1.828773
S4	P5	1.917429
P5	O7	1.592549
P5	O6	1.643926
O6	C11	1.364993
O7	C12	1.449832
C8	H19	1.090398
C8	H20	1.092015
C8	C9	1.517417
C9	H21	1.093353
C9	H22	1.091860
C9	C10	1.518176
C10	H24	1.090290
C10	H23	1.091556
C10	H25	1.090685
C11	C14	1.385866
C11	C13	1.391940
C12	H26	1.091663
C12	H27	1.090306
C12	C15	1.505555
C13	C16	1.385324
C14	C17	1.384350
C14	H28	1.081843
C15	H29	1.090413
C15	H31	1.090616
C15	H30	1.090095
C16	H32	1.081605
C16	C18	1.385096
C17	C18	1.384980
C17	H33	1.081137

Solvation input


CPCM Dielectric	-0.01611273Eh
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	-2637.00942461	Eh
Nuclear Repulsion	2158.32140493	Eh
Electronic Energy	-4795.33082954	Eh
One Electron Energy	-7928.16778741	Eh
Two Electron Energy	3132.83695787	Eh
Potential Energy	-5268.00721938	Eh
Kinetic Energy	2630.99779478	Eh
Virial Ratio	2.00228492
Dispersion correction	-0.019989090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.48516	-16.87582	-0.39066
y	-14.31827	13.75836	-0.55992
z	-4.86130	3.79125	-1.07005
μ [Debye]			3.22630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00942461	Eh
Final Single Point Energy	-2637.0294137
CPCM Dielectric	-0.01611273	Eh
Nuclear Repulsion	2158.32140493	Eh
Dispersion correction	-0.019989090	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License