Prothiofos_CONF480_octanol

Title:	Prothiofos_CONF480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394099
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_CONF480_octanol
Cl	-0.871827	1.612202	-2.387579
Cl	-5.484416	0.302940	0.030545
S	1.656158	-2.033624	1.187364
S	1.168304	0.920905	2.599534
P	1.494659	0.008084	0.945703
O	0.366054	0.222748	-0.222277
O	2.781640	0.413423	0.101913
C	2.014024	-2.641912	-0.509713
C	3.499677	-2.801851	-0.773366
C	3.750319	-3.301573	-2.187946
C	-0.984820	0.210246	-0.088343
C	3.332948	1.752369	0.104776
C	-1.710673	0.853433	-1.089195
C	-1.669369	-0.413772	0.944887
C	2.515571	2.723959	-0.706947
C	-3.094065	0.882963	-1.062536
C	-3.054721	-0.386046	0.984818
C	-3.755977	0.263164	-0.015778
H	1.535770	-1.984150	-1.236334
H	1.498640	-3.602196	-0.567813
H	4.008601	-1.848773	-0.623980
H	3.923833	-3.501310	-0.049638
H	4.817885	-3.428210	-2.369924
H	3.269636	-4.264957	-2.367166
H	3.370683	-2.597830	-2.930777
H	3.442980	2.091256	1.136588
H	4.329382	1.631837	-0.316875
H	-1.142793	-0.935695	1.731133
H	3.054301	3.671355	-0.756773
H	2.367308	2.371562	-1.727217
H	1.542940	2.925172	-0.257997
H	-3.640787	1.386877	-1.847652
H	-3.571910	-0.874739	1.798603

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	1.721974
Cl2	C18	1.729517
S3	C8	1.837975
S3	P5	2.062293
S4	P5	1.917005
P5	O6	1.638294
P5	O7	1.591415
O6	C11	1.357555
O7	C12	1.448007
C8	C9	1.517319
C8	H20	1.091394
C8	H19	1.090576
C9	H21	1.090723
C9	H22	1.092215
C9	C10	1.521046
C10	H23	1.090344
C10	H25	1.091410
C10	H24	1.091460
C11	C14	1.387649
C11	C13	1.393649
C12	H27	1.088668
C12	H26	1.091599
C12	C15	1.506979
C13	C16	1.383964
C14	C17	1.386205
C14	H28	1.080680
C15	H31	1.089979
C15	H29	1.090996
C15	H30	1.089549
C16	C18	1.384912
C16	H32	1.081315
C17	H33	1.080996
C17	C18	1.383628

Solvation input


CPCM Dielectric	-0.01485361Eh
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	-2637.01147484	Eh
Nuclear Repulsion	2111.96759617	Eh
Electronic Energy	-4748.97907100	Eh
One Electron Energy	-7835.63088711	Eh
Two Electron Energy	3086.65181611	Eh
Potential Energy	-5268.00236262	Eh
Kinetic Energy	2630.99088778	Eh
Virial Ratio	2.00228833
Dispersion correction	-0.017752499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.15531	-33.05278	1.10253
y	-10.92020	10.20398	-0.71622
z	-7.59413	6.25734	-1.33679
μ [Debye]			4.76582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01147484	Eh
Final Single Point Energy	-2637.02922733
CPCM Dielectric	-0.01485361	Eh
Nuclear Repulsion	2111.96759617	Eh
Dispersion correction	-0.017752499	Eh

Report data

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