Prothiofos_CONF342_octanol

Title:	Prothiofos_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394167
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_CONF342_octanol
Cl	-0.985097	2.745632	0.464711
Cl	-5.058215	-0.745988	0.294461
S	2.470121	-1.496710	-1.091651
S	1.428635	0.171656	1.688032
P	1.754460	0.241747	-0.203022
O	0.445013	0.692808	-1.093168
O	2.819112	1.257900	-0.804573
C	2.277964	-2.737835	0.235239
C	0.872837	-3.289771	0.373795
C	0.796315	-4.309118	1.501297
C	-0.826012	0.341042	-0.750961
C	2.677719	2.698769	-0.803967
C	-1.617574	1.219012	-0.017171
C	-1.357309	-0.867421	-1.171638
C	3.016365	3.313416	0.531635
C	-2.924513	0.891364	0.303958
C	-2.660600	-1.211031	-0.854148
C	-3.429938	-0.329496	-0.112547
H	2.639093	-2.300003	1.166190
H	2.981065	-3.523173	-0.048525
H	0.175425	-2.473970	0.573559
H	0.566057	-3.747452	-0.569659
H	-0.208989	-4.723838	1.582263
H	1.484414	-5.141341	1.341006
H	1.042846	-3.853660	2.462327
H	3.374190	3.035611	-1.569752
H	1.674489	2.976938	-1.127793
H	-0.749321	-1.540140	-1.762607
H	3.037948	4.397753	0.417819
H	2.280883	3.073552	1.297192
H	3.999275	2.996132	0.880617
H	-3.534091	1.580844	0.871972
H	-3.065006	-2.157650	-1.184832

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	1.721280
Cl2	C18	1.729279
S3	P5	2.079439
S3	C8	1.827006
S4	P5	1.920198
P5	O7	1.589942
P5	O6	1.646350
O6	C11	1.362479
O7	C12	1.447790
C8	C9	1.515986
C8	H19	1.090312
C8	H20	1.091618
C9	H22	1.092562
C9	H21	1.091705
C9	C10	1.521902
C10	H23	1.090497
C10	H25	1.091695
C10	H24	1.091682
C11	C13	1.391348
C11	C14	1.385507
C12	H26	1.088559
C12	H27	1.090281
C12	C15	1.508743
C13	C16	1.385123
C14	H28	1.082333
C14	C17	1.384715
C15	H29	1.090508
C15	H31	1.090215
C15	H30	1.088369
C16	H32	1.081484
C16	C18	1.385435
C17	H33	1.081195
C17	C18	1.385264

Solvation input


CPCM Dielectric	-0.01426405Eh
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	-2637.00873827	Eh
Nuclear Repulsion	2157.20755427	Eh
Electronic Energy	-4794.21629255	Eh
One Electron Energy	-7926.50727908	Eh
Two Electron Energy	3132.29098653	Eh
Potential Energy	-5268.01221441	Eh
Kinetic Energy	2631.00347614	Eh
Virial Ratio	2.00228250
Dispersion correction	-0.019185327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.35859	-21.13502	0.22357
y	-13.65558	13.15900	-0.49658
z	3.04076	-3.80079	-0.76003
μ [Debye]			2.37658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00873827	Eh
Final Single Point Energy	-2637.0279236
CPCM Dielectric	-0.01426405	Eh
Nuclear Repulsion	2157.20755427	Eh
Dispersion correction	-0.019185327	Eh

Report data

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