Prothiofos_CONF207_octanol

Title:	Prothiofos_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394220
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_CONF207_octanol
Cl	-1.725558	-0.071313	2.481099
Cl	-5.064656	-0.390270	-1.713302
S	1.314923	-1.147033	-0.559043
S	2.759021	1.035272	1.667080
P	1.543062	0.763345	0.209636
O	0.045980	1.269916	0.622779
O	1.791480	1.603851	-1.124440
C	1.235814	-2.157667	0.974017
C	2.570166	-2.773633	1.346260
C	3.106302	-3.750062	0.314248
C	-1.119031	0.874986	0.032139
C	3.097166	2.033934	-1.566047
C	-2.068789	0.235389	0.821889
C	-1.402041	1.121380	-1.302529
C	3.895038	0.918368	-2.192295
C	-3.290249	-0.150940	0.294809
C	-2.614704	0.732444	-1.845531
C	-3.547716	0.097820	-1.042474
H	0.490420	-2.924073	0.760277
H	0.839851	-1.546136	1.782967
H	3.296101	-1.980322	1.535991
H	2.423362	-3.292120	2.298687
H	4.041679	-4.195377	0.652854
H	2.402053	-4.562857	0.130569
H	3.308079	-3.262474	-0.640594
H	2.892818	2.821488	-2.289844
H	3.631477	2.478722	-0.724756
H	-0.682816	1.629441	-1.929208
H	4.172752	0.152452	-1.468089
H	3.353489	0.446097	-3.011891
H	4.816655	1.336457	-2.599671
H	-4.021564	-0.642744	0.920727
H	-2.822451	0.928005	-2.888054

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	1.721874
Cl2	C18	1.728973
S3	P5	2.071825
S3	C8	1.837910
S4	P5	1.917458
P5	O7	1.596221
P5	O6	1.633571
O6	C11	1.364579
O7	C12	1.443885
C8	H20	1.088649
C8	H19	1.090264
C8	C9	1.516072
C9	H21	1.091935
C9	H22	1.094302
C9	C10	1.518520
C10	H23	1.089903
C10	H25	1.090953
C10	H24	1.091027
C11	C14	1.386414
C11	C13	1.390982
C12	H27	1.091373
C12	C15	1.507738
C12	H26	1.088982
C13	C16	1.385290
C14	C17	1.384440
C14	H28	1.080804
C15	H30	1.089978
C15	H31	1.090931
C15	H29	1.090058
C16	C18	1.384376
C16	H32	1.080956
C17	C18	1.384976
C17	H33	1.080859

Solvation input


CPCM Dielectric	-0.01523577Eh
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	-2637.00962421	Eh
Nuclear Repulsion	2137.39302199	Eh
Electronic Energy	-4774.40264620	Eh
One Electron Energy	-7886.68884137	Eh
Two Electron Energy	3112.28619518	Eh
Potential Energy	-5268.01998489	Eh
Kinetic Energy	2631.01036068	Eh
Virial Ratio	2.00228021
Dispersion correction	-0.018417650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.23508	-33.89732	0.33776
y	-11.94476	11.32000	-0.62476
z	-8.37621	6.88300	-1.49321
μ [Debye]			4.20288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00962421	Eh
Final Single Point Energy	-2637.02804186
CPCM Dielectric	-0.01523577	Eh
Nuclear Repulsion	2137.39302199	Eh
Dispersion correction	-0.018417650	Eh

Report data

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