Prothiofos_CONF550_octanol

Title:	Prothiofos_CONF550_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394061
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_CONF550_octanol
Cl	-0.975558	2.834317	0.553906
Cl	-5.176573	0.532498	-1.865835
S	1.023215	-2.275541	0.452897
S	2.524850	0.325474	2.077990
P	1.196895	-0.236183	0.814336
O	-0.308481	0.098041	1.364279
O	1.247951	0.415050	-0.641956
C	2.771202	-2.805851	0.526136
C	3.579958	-2.463853	-0.709602
C	5.012089	-2.960578	-0.577959
C	-1.419752	0.176630	0.572070
C	1.910503	1.669584	-0.933875
C	-1.856263	1.419276	0.125786
C	-2.161223	-0.953699	0.269519
C	3.284250	1.433276	-1.505477
C	-3.012751	1.536639	-0.626445
C	-3.319282	-0.853456	-0.483598
C	-3.730646	0.391606	-0.929853
H	2.704533	-3.887019	0.663628
H	3.211027	-2.390194	1.433910
H	3.106521	-2.905211	-1.589004
H	3.584389	-1.383831	-0.865171
H	5.051566	-4.040868	-0.427056
H	5.585384	-2.733474	-1.477373
H	5.520665	-2.488441	0.264488
H	1.266819	2.173196	-1.653367
H	1.965747	2.289427	-0.038588
H	-1.853045	-1.920823	0.644930
H	3.719953	2.395098	-1.780433
H	3.947477	0.964668	-0.778685
H	3.248114	0.815592	-2.402971
H	-3.344383	2.508222	-0.965985
H	-3.891480	-1.742270	-0.710433

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	1.720834
Cl2	C18	1.728183
S3	P5	2.078409
S3	C8	1.828128
S4	P5	1.917223
P5	O6	1.637162
P5	O7	1.596088
O6	C11	1.367002
O7	C12	1.448464
C8	H20	1.090995
C8	H19	1.091913
C8	C9	1.515948
C9	C10	1.521534
C9	H21	1.091919
C9	H22	1.091178
C10	H23	1.091493
C10	H24	1.090499
C10	H25	1.091458
C11	C14	1.385265
C11	C13	1.390640
C12	C15	1.506569
C12	H27	1.090319
C12	H26	1.088863
C13	C16	1.384590
C14	C17	1.385040
C14	H28	1.082237
C15	H29	1.091118
C15	H31	1.090108
C15	H30	1.089812
C16	C18	1.385110
C16	H32	1.081314
C17	C18	1.385115
C17	H33	1.081136

Solvation input


CPCM Dielectric	-0.01594704Eh
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	-2637.00879772	Eh
Nuclear Repulsion	2128.28517526	Eh
Electronic Energy	-4765.29397297	Eh
One Electron Energy	-7868.42418015	Eh
Two Electron Energy	3103.13020718	Eh
Potential Energy	-5268.01884023	Eh
Kinetic Energy	2631.01004252	Eh
Virial Ratio	2.00228002
Dispersion correction	-0.018325394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.99678	-38.51900	0.47777
y	-15.95784	15.22218	-0.73566
z	-8.42576	6.94852	-1.47724
μ [Debye]			4.36695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00879772	Eh
Final Single Point Energy	-2637.02712311
CPCM Dielectric	-0.01594704	Eh
Nuclear Repulsion	2128.28517526	Eh
Dispersion correction	-0.018325394	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License