Prothiofos_CONF468_octanol

Title:	Prothiofos_CONF468_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394107
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_CONF468_octanol
Cl	-1.281711	2.983626	-0.925582
Cl	-5.382624	-0.204669	0.455642
S	2.064666	-1.626415	-1.070662
S	1.257631	-0.015316	1.866046
P	1.558291	0.086836	-0.028806
O	0.259494	0.540999	-0.915262
O	2.631845	1.147948	-0.536283
C	3.305566	-2.369446	0.064042
C	2.713106	-3.400504	1.005501
C	2.115594	-4.606046	0.300630
C	-1.036516	0.328680	-0.553763
C	2.864216	2.396533	0.161213
C	-1.896534	1.421104	-0.544349
C	-1.527650	-0.928095	-0.237485
C	4.112167	2.302185	1.000253
C	-3.239406	1.264241	-0.242381
C	-2.864978	-1.098043	0.077881
C	-3.709148	0.000026	0.071980
H	3.813043	-1.570311	0.604225
H	4.044589	-2.820454	-0.600013
H	3.522650	-3.726443	1.665189
H	1.967728	-2.924435	1.645084
H	1.754908	-5.337791	1.024378
H	1.267466	-4.330234	-0.328398
H	2.851759	-5.104395	-0.333180
H	2.965187	3.149179	-0.619694
H	1.998948	2.663601	0.770477
H	-0.873119	-1.790115	-0.250814
H	4.982806	2.046719	0.395710
H	4.303205	3.268282	1.469135
H	4.007077	1.560818	1.792287
H	-3.900807	2.119779	-0.245148
H	-3.237083	-2.083286	0.321894

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	1.721866
Cl2	C18	1.729051
S3	C8	1.838336
S3	P5	2.068117
S4	P5	1.921274
P5	O6	1.636747
P5	O7	1.592485
O6	C11	1.362132
O7	C12	1.448952
C8	H20	1.091115
C8	C9	1.516718
C8	H19	1.089930
C9	H22	1.091465
C9	C10	1.518945
C9	H21	1.093977
C10	H25	1.091790
C10	H24	1.091361
C10	H23	1.090576
C11	C13	1.390363
C11	C14	1.385903
C12	H27	1.091429
C12	H26	1.089260
C12	C15	1.506742
C13	C16	1.385314
C14	H28	1.082436
C14	C17	1.384480
C15	H30	1.090729
C15	H31	1.089948
C15	H29	1.090297
C16	C18	1.384818
C16	H32	1.081390
C17	C18	1.385068
C17	H33	1.081068

Solvation input


CPCM Dielectric	-0.01475718Eh
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	-2637.00980143	Eh
Nuclear Repulsion	2109.58194985	Eh
Electronic Energy	-4746.59175128	Eh
One Electron Energy	-7831.28223024	Eh
Two Electron Energy	3084.69047897	Eh
Potential Energy	-5268.01798033	Eh
Kinetic Energy	2631.00817890	Eh
Virial Ratio	2.00228111
Dispersion correction	-0.017485992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.00874	-33.62584	1.38291
y	-17.82391	17.26499	-0.55892
z	7.30901	-7.32353	-0.01453
μ [Debye]			3.79148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00980143	Eh
Final Single Point Energy	-2637.02728742
CPCM Dielectric	-0.01475718	Eh
Nuclear Repulsion	2109.58194985	Eh
Dispersion correction	-0.017485992	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License