Prothiofos_CONF530_octanol

Title:	Prothiofos_CONF530_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394072
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_CONF530_octanol
Cl	-1.550159	-1.349069	1.744217
Cl	-5.035347	0.587954	-1.852205
S	1.171289	-1.136780	-0.716196
S	2.757925	0.417653	1.900579
P	1.488283	0.536119	0.470756
O	0.035304	0.999910	1.048632
O	1.713288	1.670083	-0.633534
C	1.648308	-2.511245	0.397280
C	3.086103	-2.947012	0.185687
C	3.468984	-4.061393	1.148234
C	-1.124695	0.903778	0.331013
C	2.963326	1.769066	-1.351249
C	-1.985390	-0.159945	0.579850
C	-1.480128	1.870823	-0.594433
C	3.065866	3.152062	-1.936191
C	-3.194435	-0.261941	-0.086955
C	-2.685823	1.781515	-1.270492
C	-3.528581	0.712405	-1.013351
H	0.949987	-3.316193	0.164002
H	1.464918	-2.212100	1.428543
H	3.217829	-3.282889	-0.845693
H	3.748016	-2.090574	0.327802
H	4.501525	-4.373937	0.988540
H	3.380181	-3.736572	2.186450
H	2.835988	-4.941348	1.020032
H	3.792820	1.573871	-0.667473
H	2.980535	1.006701	-2.132754
H	-0.823133	2.710036	-0.777153
H	2.252919	3.357875	-2.632629
H	3.065345	3.916050	-1.158767
H	4.004343	3.234512	-2.485227
H	-3.859940	-1.090007	0.114038
H	-2.956709	2.542901	-1.988547

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	1.720230
Cl2	C18	1.729019
S3	C8	1.832084
S3	P5	2.075556
S4	P5	1.915834
P5	O6	1.631009
P5	O7	1.598736
O6	C11	1.367412
O7	C12	1.444821
C8	C9	1.517208
C8	H19	1.090877
C8	H20	1.089322
C9	H22	1.091701
C9	H21	1.092662
C9	C10	1.521493
C10	H25	1.091531
C10	H24	1.091461
C10	H23	1.090563
C11	C14	1.384904
C11	C13	1.390763
C12	H27	1.091900
C12	H26	1.092571
C12	C15	1.505108
C13	C16	1.384493
C14	H28	1.081345
C14	C17	1.385183
C15	H31	1.090402
C15	H29	1.090077
C15	H30	1.089984
C16	H32	1.081198
C16	C18	1.385357
C17	H33	1.081060
C17	C18	1.385409

Solvation input


CPCM Dielectric	-0.01532677Eh
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	-2637.01193090	Eh
Nuclear Repulsion	2130.27711843	Eh
Electronic Energy	-4767.28904932	Eh
One Electron Energy	-7872.50680041	Eh
Two Electron Energy	3105.21775108	Eh
Potential Energy	-5268.02273803	Eh
Kinetic Energy	2631.01080713	Eh
Virial Ratio	2.00228092
Dispersion correction	-0.017582317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.26662	-33.88271	0.38390
y	-5.85150	5.63492	-0.21657
z	-6.52972	4.86202	-1.66770
μ [Debye]			4.38451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0119309	Eh
Final Single Point Energy	-2637.02951321
CPCM Dielectric	-0.01532677	Eh
Nuclear Repulsion	2130.27711843	Eh
Dispersion correction	-0.017582317	Eh

Report data

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