Prothiofos_CONF422_octanol

Title:	Prothiofos_CONF422_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394127
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_CONF422_octanol
Cl	-0.759918	0.511465	-2.614473
Cl	-4.937835	-0.796222	0.486893
S	2.315677	-0.864830	-1.099955
S	1.884075	-0.077738	2.169852
P	1.872176	0.547676	0.350455
O	0.491112	1.316976	-0.092998
O	2.916437	1.655790	-0.110552
C	1.870513	-2.433776	-0.280263
C	0.380886	-2.712327	-0.226621
C	0.100901	-4.074116	0.389534
C	-0.762254	0.807534	0.068125
C	2.806046	3.071368	0.163472
C	-1.471510	0.388989	-1.053586
C	-1.362435	0.749200	1.316585
C	2.817222	3.411197	1.633230
C	-2.760399	-0.104460	-0.930192
C	-2.648388	0.254414	1.454422
C	-3.332154	-0.175668	0.328925
H	2.323458	-2.440464	0.712015
H	2.387831	-3.187775	-0.877990
H	-0.117292	-1.940314	0.363731
H	-0.039432	-2.659585	-1.233101
H	0.482962	-4.135714	1.410140
H	-0.971512	-4.268446	0.428157
H	0.560880	-4.878930	-0.186752
H	3.672463	3.503908	-0.334582
H	1.914062	3.464733	-0.326296
H	-0.827393	1.102138	2.187028
H	1.922085	3.066390	2.150332
H	3.691749	2.999539	2.136887
H	2.855960	4.497182	1.732678
H	-3.304145	-0.428063	-1.807115
H	-3.106547	0.212778	2.432858

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	1.719806
Cl2	C18	1.728656
S3	C8	1.825283
S3	P5	2.072572
S4	P5	1.923926
P5	O7	1.590888
P5	O6	1.641892
O6	C11	1.362504
O7	C12	1.446076
C8	H20	1.092433
C8	H19	1.090788
C8	C9	1.516396
C9	H21	1.092108
C9	H22	1.091994
C9	C10	1.520693
C10	H23	1.091513
C10	H24	1.090562
C10	H25	1.091518
C11	C14	1.386460
C11	C13	1.391567
C12	C15	1.508575
C12	H26	1.088957
C12	H27	1.090983
C13	C16	1.385624
C14	C17	1.384734
C14	H28	1.080975
C15	H31	1.091217
C15	H29	1.089751
C15	H30	1.089922
C16	C18	1.384684
C16	H32	1.081375
C17	H33	1.081194
C17	C18	1.385370

Solvation input


CPCM Dielectric	-0.01417929Eh
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	-2637.00800563	Eh
Nuclear Repulsion	2171.03561643	Eh
Electronic Energy	-4808.04362206	Eh
One Electron Energy	-7954.00889260	Eh
Two Electron Energy	3145.96527054	Eh
Potential Energy	-5268.01286013	Eh
Kinetic Energy	2631.00485450	Eh
Virial Ratio	2.00228170
Dispersion correction	-0.019587165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51086	-16.68752	-0.17665
y	-5.09430	5.48259	0.38830
z	10.45844	-10.48704	-0.02860
μ [Debye]			1.08674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00800563	Eh
Final Single Point Energy	-2637.02759279
CPCM Dielectric	-0.01417929	Eh
Nuclear Repulsion	2171.03561643	Eh
Dispersion correction	-0.019587165	Eh

Report data

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