Prothiofos_CONF291_octanol

Title:	Prothiofos_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394190
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_CONF291_octanol
Cl	-0.700261	1.380618	-2.465537
Cl	-5.087487	1.618691	0.619307
S	3.014555	-0.927037	-0.955582
S	1.542455	-0.706919	2.119141
P	1.510272	-0.197347	0.263782
O	0.173441	-0.671851	-0.562236
O	1.547951	1.357636	-0.075408
C	3.389269	-2.526948	-0.153958
C	2.345032	-3.604653	-0.378013
C	2.753793	-4.903999	0.301610
C	-1.047110	-0.133135	-0.259703
C	1.739274	2.401254	0.902616
C	-1.580769	0.851053	-1.085454
C	-1.774065	-0.579657	0.832150
C	0.416951	2.904059	1.423403
C	-2.829508	1.390097	-0.823180
C	-3.021188	-0.045223	1.109766
C	-3.533118	0.940672	0.282254
H	3.562020	-2.339795	0.906858
H	4.346866	-2.815384	-0.592657
H	1.379971	-3.278055	0.015470
H	2.210854	-3.765935	-1.449674
H	3.709948	-5.271261	-0.075628
H	2.850261	-4.774616	1.381132
H	2.010794	-5.683144	0.129030
H	2.373464	2.042033	1.714619
H	2.281006	3.186614	0.377836
H	-1.368821	-1.360234	1.461650
H	0.598012	3.726366	2.117224
H	-0.214615	3.280345	0.618240
H	-0.127212	2.127155	1.961444
H	-3.240404	2.151305	-1.472123
H	-3.581501	-0.399821	1.963726

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	1.720570
Cl2	C18	1.728982
S3	P5	2.069339
S3	C8	1.828313
S4	P5	1.924333
P5	O7	1.591993
P5	O6	1.641517
O6	C11	1.368023
O7	C12	1.443009
C8	H19	1.090963
C8	H20	1.092082
C8	C9	1.517261
C9	H21	1.092171
C9	H22	1.092004
C9	C10	1.522259
C10	H23	1.091523
C10	H24	1.091519
C10	H25	1.090366
C11	C14	1.385636
C11	C13	1.391144
C12	H27	1.088879
C12	H26	1.091140
C12	C15	1.507505
C13	C16	1.385173
C14	C17	1.384921
C14	H28	1.081570
C15	H29	1.091036
C15	H31	1.090496
C15	H30	1.090300
C16	H32	1.081388
C16	C18	1.385292
C17	H33	1.081174
C17	C18	1.385221

Solvation input


CPCM Dielectric	-0.01375646Eh
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	-2637.01079570	Eh
Nuclear Repulsion	2143.67160499	Eh
Electronic Energy	-4780.68240069	Eh
One Electron Energy	-7899.47425813	Eh
Two Electron Energy	3118.79185744	Eh
Potential Energy	-5268.01965488	Eh
Kinetic Energy	2631.00885919	Eh
Virial Ratio	2.00228123
Dispersion correction	-0.018782498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.23430	-21.81607	0.41823
y	-16.32816	16.21365	-0.11451
z	10.55123	-10.22309	0.32815
μ [Debye]			1.38221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0107957	Eh
Final Single Point Energy	-2637.02957819
CPCM Dielectric	-0.01375646	Eh
Nuclear Repulsion	2143.67160499	Eh
Dispersion correction	-0.018782498	Eh

Report data

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