Prothiofos_CONF118_octanol

Title:	Prothiofos_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394272
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_CONF118_octanol
Cl	-1.433407	-1.741680	-1.843426
Cl	-5.414505	0.846815	0.661826
S	2.998118	-0.498642	-0.870211
S	1.193650	0.087174	1.974597
P	1.530852	0.557439	0.143025
O	0.228761	0.398491	-0.833440
O	1.885208	2.071994	-0.213704
C	3.007852	-2.085920	0.035954
C	1.808155	-2.965909	-0.254889
C	1.901858	-4.286740	0.492851
C	-1.065725	0.529472	-0.436570
C	3.162269	2.712214	-0.014867
C	-1.976193	-0.430030	-0.868346
C	-1.514729	1.592399	0.333169
C	3.648149	2.706450	1.412685
C	-3.318593	-0.334156	-0.541202
C	-2.852072	1.694733	0.676780
C	-3.742273	0.728085	0.239417
H	3.109734	-1.868345	1.099635
H	3.934615	-2.561744	-0.291383
H	0.892853	-2.449706	0.038455
H	1.739108	-3.145242	-1.329595
H	2.799372	-4.843185	0.216970
H	1.925790	-4.130728	1.572795
H	1.041047	-4.918002	0.270715
H	3.896681	2.251248	-0.678159
H	3.003398	3.732280	-0.360381
H	-0.826458	2.361373	0.657449
H	2.909125	3.125318	2.094781
H	3.916095	1.709082	1.758614
H	4.544469	3.325587	1.468626
H	-4.016521	-1.083850	-0.887522
H	-3.189097	2.527407	1.278520

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	1.722157
Cl2	C18	1.728840
S3	C8	1.827753
S3	P5	2.072396
S4	P5	1.920810
P5	O6	1.635295
P5	O7	1.595839
O6	C11	1.360278
O7	C12	1.442325
C8	H20	1.091993
C8	C9	1.515996
C8	H19	1.090475
C9	H22	1.091751
C9	C10	1.520687
C9	H21	1.091006
C10	H23	1.091454
C10	H24	1.091417
C10	H25	1.090336
C11	C14	1.387053
C11	C13	1.391412
C12	C15	1.507985
C12	H27	1.088648
C12	H26	1.091699
C13	C16	1.385010
C14	H28	1.081756
C14	C17	1.384567
C15	H30	1.089130
C15	H31	1.090802
C15	H29	1.089432
C16	H32	1.081241
C16	C18	1.384640
C17	H33	1.081214
C17	C18	1.384974

Solvation input


CPCM Dielectric	-0.01490319Eh
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	-2637.00842120	Eh
Nuclear Repulsion	2125.56848456	Eh
Electronic Energy	-4762.57690576	Eh
One Electron Energy	-7863.44067014	Eh
Two Electron Energy	3100.86376437	Eh
Potential Energy	-5268.01936653	Eh
Kinetic Energy	2631.01094533	Eh
Virial Ratio	2.00227953
Dispersion correction	-0.017969318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.20717	-30.65185	1.55532
y	-4.97487	5.42467	0.44980
z	7.86066	-8.03693	-0.17628
μ [Debye]			4.13963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0084212	Eh
Final Single Point Energy	-2637.02639052
CPCM Dielectric	-0.01490319	Eh
Nuclear Repulsion	2125.56848456	Eh
Dispersion correction	-0.017969318	Eh

Report data

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