Prothiofos_CONF44_octanol

Title:	Prothiofos_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394118
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_CONF44_octanol
Cl	-0.571166	1.281822	-2.287519
Cl	-5.450660	0.055028	-0.403589
S	1.193559	-1.359902	-0.613189
S	1.266528	-0.681847	2.731483
P	1.372807	0.007855	0.944985
O	0.237645	1.099201	0.499518
O	2.679372	0.886710	0.740167
C	1.962574	-2.845352	0.129467
C	3.473016	-2.788325	0.258430
C	4.206202	-2.620981	-1.060227
C	-1.081693	0.804872	0.314356
C	3.045348	1.524753	-0.504354
C	-1.606930	0.881996	-0.971370
C	-1.914700	0.492820	1.376548
C	2.793591	3.009853	-0.441546
C	-2.953189	0.654432	-1.201824
C	-3.262025	0.255955	1.159873
C	-3.768419	0.338333	-0.127012
H	1.658286	-3.650719	-0.542682
H	1.480434	-3.024682	1.090600
H	3.757774	-1.997145	0.956112
H	3.778365	-3.727241	0.729263
H	3.957259	-3.423197	-1.757952
H	3.962537	-1.673481	-1.543896
H	5.285823	-2.640119	-0.907362
H	4.105738	1.313377	-0.637611
H	2.514749	1.069952	-1.343543
H	-1.515940	0.449051	2.380917
H	1.732379	3.245537	-0.370446
H	3.310513	3.467622	0.402139
H	3.175696	3.470161	-1.353590
H	-3.353042	0.721640	-2.204344
H	-3.906740	0.015275	1.993739

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	1.721893
Cl2	C18	1.728205
S3	P5	2.081056
S3	C8	1.830159
S4	P5	1.917957
P5	O6	1.636481
P5	O7	1.587907
O6	C11	1.364393
O7	C12	1.445638
C8	H19	1.092241
C8	C9	1.517010
C8	H20	1.090135
C9	H21	1.092618
C9	H22	1.093840
C9	C10	1.518032
C10	H25	1.090557
C10	H24	1.091359
C10	H23	1.091945
C11	C13	1.391012
C11	C14	1.385471
C12	C15	1.507597
C12	H27	1.092070
C12	H26	1.089433
C13	C16	1.384669
C14	H28	1.081519
C14	C17	1.385041
C15	H30	1.090213
C15	H29	1.089391
C15	H31	1.090739
C16	H32	1.081409
C16	C18	1.385547
C17	H33	1.081165
C17	C18	1.385386

Solvation input


CPCM Dielectric	-0.01486752Eh
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	-2637.01115342	Eh
Nuclear Repulsion	2148.84210904	Eh
Electronic Energy	-4785.85326246	Eh
One Electron Energy	-7909.55735260	Eh
Two Electron Energy	3123.70409014	Eh
Potential Energy	-5268.02014630	Eh
Kinetic Energy	2631.00899288	Eh
Virial Ratio	2.00228132
Dispersion correction	-0.018596710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.05726	-34.33220	0.72506
y	-7.82387	7.53553	-0.28834
z	-0.36309	-0.84428	-1.20738
μ [Debye]			3.65402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01115342	Eh
Final Single Point Energy	-2637.02975013
CPCM Dielectric	-0.01486752	Eh
Nuclear Repulsion	2148.84210904	Eh
Dispersion correction	-0.018596710	Eh

Report data

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