Prothiofos_CONF67_octanol

Title:	Prothiofos_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394019
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_CONF67_octanol
Cl	-1.482696	-1.983285	0.895934
Cl	-5.298589	1.644536	-0.116465
S	3.005337	-0.804063	-0.911022
S	1.272620	0.492217	1.760476
P	1.451799	0.331418	-0.144927
O	0.165719	-0.329785	-0.911694
O	1.599986	1.690946	-0.973913
C	3.257304	-2.049340	0.401776
C	2.271424	-3.199175	0.363091
C	2.555990	-4.197077	1.474569
C	-1.096416	0.162003	-0.701832
C	2.213314	2.876467	-0.423201
C	-1.978662	-0.529366	0.121553
C	-1.526180	1.312571	-1.345240
C	3.715250	2.774392	-0.343330
C	-3.276734	-0.078573	0.303574
C	-2.818719	1.776801	-1.169693
C	-3.680821	1.077950	-0.341345
H	3.249257	-1.534808	1.363622
H	4.276879	-2.401274	0.231254
H	1.254707	-2.816980	0.465073
H	2.324539	-3.693356	-0.609021
H	2.464603	-3.732302	2.457441
H	1.853351	-5.030207	1.437610
H	3.562382	-4.611208	1.395241
H	1.912491	3.677058	-1.097297
H	1.779691	3.081680	0.556778
H	-0.856434	1.843312	-2.007314
H	4.157198	2.542198	-1.312092
H	4.112787	3.736995	-0.018082
H	4.041262	2.024660	0.377764
H	-3.956322	-0.624342	0.943545
H	-3.142537	2.673236	-1.679691

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	1.720328
Cl2	C18	1.728804
S3	C8	1.826921
S3	P5	2.071159
S4	P5	1.920553
P5	O6	1.636803
P5	O7	1.599217
O6	C11	1.370723
O7	C12	1.443923
C8	H19	1.090851
C8	H20	1.092002
C8	C9	1.515116
C9	H22	1.091805
C9	C10	1.520582
C9	H21	1.090957
C10	H25	1.091156
C10	H23	1.091057
C10	H24	1.090492
C11	C13	1.390795
C11	C14	1.386534
C12	H27	1.091100
C12	C15	1.507518
C12	H26	1.088965
C13	C16	1.386123
C14	C17	1.384552
C14	H28	1.081012
C15	H31	1.090119
C15	H30	1.091067
C15	H29	1.089831
C16	H32	1.081326
C16	C18	1.384468
C17	C18	1.384837
C17	H33	1.080996

Solvation input


CPCM Dielectric	-0.01446680Eh
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	-2637.01146804	Eh
Nuclear Repulsion	2132.40318192	Eh
Electronic Energy	-4769.41464996	Eh
One Electron Energy	-7877.19861384	Eh
Two Electron Energy	3107.78396389	Eh
Potential Energy	-5268.02509699	Eh
Kinetic Energy	2631.01362895	Eh
Virial Ratio	2.00227967
Dispersion correction	-0.018015562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.28697	-32.23360	1.05337
y	-4.50568	5.06867	0.56299
z	1.29598	-1.95785	-0.66186
μ [Debye]			3.47084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01146804	Eh
Final Single Point Energy	-2637.0294836
CPCM Dielectric	-0.0144668	Eh
Nuclear Repulsion	2132.40318192	Eh
Dispersion correction	-0.018015562	Eh

Report data

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