Prothiofos_CONF688_octanol

Title:	Prothiofos_CONF688_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394011
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_CONF688_octanol
Cl	-0.633344	-0.480329	-2.343556
Cl	-4.856580	2.254724	-0.488039
S	2.469006	-2.117428	0.960069
S	1.208937	0.315583	2.792205
P	1.242531	-0.470116	1.040561
O	-0.169557	-1.118909	0.511370
O	1.603877	0.485489	-0.181537
C	2.426210	-2.647803	-0.802733
C	3.787720	-2.527362	-1.464348
C	4.287080	-1.102259	-1.621884
C	-1.252120	-0.313104	0.283582
C	2.003390	1.866100	-0.064711
C	-1.582139	0.063397	-1.013952
C	-2.053063	0.098026	1.337906
C	0.830619	2.781700	-0.304509
C	-2.694330	0.853271	-1.258024
C	-3.167221	0.887122	1.109049
C	-3.471322	1.265435	-0.188265
H	1.673105	-2.072657	-1.339264
H	2.087985	-3.683379	-0.786900
H	4.518332	-3.125203	-0.914062
H	3.696307	-2.994364	-2.449438
H	4.421963	-0.611207	-0.657111
H	5.251598	-1.088514	-2.130388
H	3.594804	-0.501378	-2.213860
H	2.449203	2.044563	0.915091
H	2.777763	2.009622	-0.817250
H	-1.812175	-0.215006	2.344636
H	0.385930	2.617108	-1.286168
H	0.058510	2.657628	0.455859
H	1.174154	3.816570	-0.264668
H	-2.944910	1.139981	-2.270123
H	-3.787517	1.197925	1.938167

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	1.721539
Cl2	C18	1.728438
S3	C8	1.841358
S3	P5	2.055324
S4	P5	1.920080
P5	O7	1.592883
P5	O6	1.641636
O6	C11	1.368631
O7	C12	1.441994
C8	H20	1.089525
C8	C9	1.518535
C8	H19	1.088956
C9	H21	1.092713
C9	C10	1.518254
C9	H22	1.094006
C10	H24	1.090440
C10	H25	1.091210
C10	H23	1.090923
C11	C13	1.390777
C11	C14	1.386411
C12	H26	1.091151
C12	H27	1.089297
C12	C15	1.507056
C13	C16	1.385800
C14	H28	1.081444
C14	C17	1.384340
C15	H31	1.091128
C15	H29	1.090180
C15	H30	1.090736
C16	H32	1.081359
C16	C18	1.384912
C17	C18	1.385143
C17	H33	1.081112

Solvation input


CPCM Dielectric	-0.01470874Eh
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	-2637.01003285	Eh
Nuclear Repulsion	2167.73573956	Eh
Electronic Energy	-4804.74577241	Eh
One Electron Energy	-7947.18114465	Eh
Two Electron Energy	3142.43537224	Eh
Potential Energy	-5268.01629625	Eh
Kinetic Energy	2631.00626340	Eh
Virial Ratio	2.00228193
Dispersion correction	-0.020345028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.32879	-27.88597	0.44282
y	-0.69022	0.86886	0.17864
z	-6.12156	4.56341	-1.55815
μ [Debye]			4.14229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01003285	Eh
Final Single Point Energy	-2637.03037787
CPCM Dielectric	-0.01470874	Eh
Nuclear Repulsion	2167.73573956	Eh
Dispersion correction	-0.020345028	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License