Prothiofos_CONF604_octanol

Title:	Prothiofos_CONF604_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394037
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_CONF604_octanol
Cl	-1.012366	2.710148	0.899190
Cl	-5.162215	0.803840	-1.929976
S	1.076624	-2.184093	-0.023228
S	2.446425	0.175034	2.074886
P	1.157777	-0.250082	0.719090
O	-0.365383	-0.120801	1.300415
O	1.167146	0.654221	-0.596225
C	2.808192	-2.411686	-0.582855
C	3.668579	-3.100665	0.458945
C	5.097952	-3.267950	-0.034075
C	-1.464245	0.082944	0.512225
C	1.965238	1.849273	-0.751427
C	-1.890121	1.380072	0.248550
C	-2.196043	-0.987957	0.027654
C	3.297050	1.527696	-1.379563
C	-3.030154	1.611184	-0.502750
C	-3.338836	-0.773544	-0.724339
C	-3.739918	0.525274	-0.989480
H	3.220985	-1.446083	-0.879619
H	2.729745	-3.010003	-1.491985
H	3.658514	-2.518686	1.381848
H	3.238274	-4.076618	0.694248
H	5.140776	-3.859104	-0.950624
H	5.563749	-2.302582	-0.239892
H	5.709212	-3.775256	0.712673
H	1.375616	2.503880	-1.391233
H	2.094903	2.345597	0.210778
H	-1.888567	-1.999835	0.256846
H	3.905997	0.896209	-0.731692
H	3.178098	1.033059	-2.343787
H	3.844787	2.456294	-1.546767
H	-3.354747	2.623344	-0.701698
H	-3.905472	-1.616088	-1.095762

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	1.721304
Cl2	C18	1.727733
S3	P5	2.073167
S3	C8	1.833933
S4	P5	1.918208
P5	O6	1.635441
P5	O7	1.596216
O6	C11	1.367572
O7	C12	1.445402
C8	C9	1.516676
C8	H20	1.091171
C8	H19	1.091264
C9	H21	1.091124
C9	H22	1.092252
C9	C10	1.521236
C10	H24	1.091450
C10	H23	1.091494
C10	H25	1.090243
C11	C14	1.384618
C11	C13	1.390480
C12	H27	1.090408
C12	C15	1.507213
C12	H26	1.088814
C13	C16	1.384753
C14	H28	1.082113
C14	C17	1.384717
C15	H31	1.090994
C15	H30	1.090203
C15	H29	1.090564
C16	C18	1.385594
C16	H32	1.081392
C17	C18	1.384953
C17	H33	1.081162

Solvation input


CPCM Dielectric	-0.01687478Eh
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	-2637.00871879	Eh
Nuclear Repulsion	2125.44905123	Eh
Electronic Energy	-4762.45777002	Eh
One Electron Energy	-7862.78474225	Eh
Two Electron Energy	3100.32697222	Eh
Potential Energy	-5268.01805439	Eh
Kinetic Energy	2631.00933560	Eh
Virial Ratio	2.00228026
Dispersion correction	-0.018116556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.79394	-39.19859	0.59535
y	-16.54519	16.05233	-0.49286
z	-7.22426	5.42226	-1.80200
μ [Debye]			4.98385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00871879	Eh
Final Single Point Energy	-2637.02683535
CPCM Dielectric	-0.01687478	Eh
Nuclear Repulsion	2125.44905123	Eh
Dispersion correction	-0.018116556	Eh

Report data

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