Prothiofos_CONF282_octanol

Title:	Prothiofos_CONF282_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394195
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_CONF282_octanol
Cl	-0.579488	1.791457	-2.063006
Cl	-5.212260	-0.400918	-0.453067
S	1.568180	-0.836605	-0.964766
S	1.698013	-0.813212	2.453370
P	1.611053	0.209603	0.832629
O	0.312722	1.185909	0.633703
O	2.761835	1.301812	0.782896
C	2.530587	-2.339813	-0.542751
C	1.647801	-3.501086	-0.127898
C	2.488532	-4.720482	0.223748
C	-0.958406	0.755711	0.394334
C	3.016374	2.183447	-0.332194
C	-1.522112	1.011495	-0.851244
C	-1.714701	0.136551	1.375798
C	2.549576	3.585020	-0.029954
C	-2.833687	0.660126	-1.120068
C	-3.026868	-0.224918	1.119275
C	-3.573107	0.038943	-0.126411
H	3.262338	-2.090222	0.225616
H	3.087457	-2.571556	-1.452139
H	1.039958	-3.208149	0.729385
H	0.958801	-3.742937	-0.940490
H	3.154539	-4.513660	1.063513
H	1.855396	-5.562728	0.504547
H	3.105066	-5.039112	-0.618873
H	4.095001	2.155887	-0.483056
H	2.551986	1.801115	-1.243526
H	-1.284682	-0.047929	2.351196
H	2.857460	4.239963	-0.845595
H	1.465712	3.648422	0.056343
H	2.997309	3.966038	0.888199
H	-3.265360	0.867810	-2.089543
H	-3.614357	-0.702044	1.891344

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	1.721990
Cl2	C18	1.728295
S3	P5	2.080149
S3	C8	1.834110
S4	P5	1.918467
P5	O7	1.587354
P5	O6	1.636584
O6	C11	1.363134
O7	C12	1.444125
C8	H20	1.091236
C8	C9	1.516565
C8	H19	1.090020
C9	C10	1.522304
C9	H21	1.090972
C9	H22	1.092483
C10	H23	1.091580
C10	H24	1.090453
C10	H25	1.091627
C11	C14	1.385140
C11	C13	1.390919
C12	C15	1.507865
C12	H26	1.089475
C12	H27	1.091952
C13	C16	1.384180
C14	C17	1.385008
C14	H28	1.081827
C15	H31	1.090250
C15	H29	1.090419
C15	H30	1.089141
C16	H32	1.081368
C16	C18	1.385628
C17	H33	1.081149
C17	C18	1.385544

Solvation input


CPCM Dielectric	-0.01476067Eh
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	-2637.01002869	Eh
Nuclear Repulsion	2138.50016246	Eh
Electronic Energy	-4775.51019115	Eh
One Electron Energy	-7888.90333770	Eh
Two Electron Energy	3113.39314656	Eh
Potential Energy	-5268.01814408	Eh
Kinetic Energy	2631.00811539	Eh
Virial Ratio	2.00228122
Dispersion correction	-0.017868632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.04947	-26.52269	0.52679
y	-12.18567	12.13679	-0.04888
z	2.43934	-3.68344	-1.24410
μ [Debye]			3.43630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01002869	Eh
Final Single Point Energy	-2637.02789732
CPCM Dielectric	-0.01476067	Eh
Nuclear Repulsion	2138.50016246	Eh
Dispersion correction	-0.017868632	Eh

Report data

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