Prothiofos_CONF56_octanol

Title:	Prothiofos_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394058
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_CONF56_octanol
Cl	-0.779088	1.272107	-2.399925
Cl	-5.377326	1.110194	0.359073
S	3.015553	-0.885910	-0.542592
S	1.306588	-0.330061	2.368298
P	1.405462	-0.067559	0.465857
O	0.151831	-0.675627	-0.392759
O	1.391195	1.434618	-0.060413
C	3.353731	-2.391896	0.438516
C	2.360155	-3.520232	0.236652
C	2.269203	-4.017295	-1.195641
C	-1.127450	-0.235261	-0.184418
C	1.919403	2.549618	0.682696
C	-1.692103	0.680962	-1.066448
C	-1.884934	-0.734659	0.862444
C	3.424947	2.623694	0.619309
C	-3.003858	1.097089	-0.903861
C	-3.196471	-0.325875	1.037592
C	-3.740846	0.592208	0.154612
H	3.426400	-2.096560	1.486162
H	4.354169	-2.687717	0.114439
H	2.681647	-4.337106	0.888814
H	1.374940	-3.216278	0.598509
H	3.241232	-4.358075	-1.560424
H	1.575972	-4.856231	-1.270709
H	1.913504	-3.238604	-1.873267
H	1.466554	3.425629	0.221192
H	1.570397	2.497135	1.715851
H	-1.451515	-1.461930	1.535499
H	3.751228	3.543979	1.105392
H	3.900664	1.791213	1.138418
H	3.784539	2.644905	-0.409683
H	-3.438649	1.805638	-1.595709
H	-3.781293	-0.723622	1.855548

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	1.720817
Cl2	C18	1.728635
S3	C8	1.828915
S3	P5	2.068589
S4	P5	1.923009
P5	O7	1.591760
P5	O6	1.636630
O6	C11	1.368900
O7	C12	1.440292
C8	H19	1.090902
C8	H20	1.092434
C8	C9	1.516933
C9	H21	1.093598
C9	C10	1.518818
C9	H22	1.092693
C10	H23	1.092720
C10	H25	1.091814
C10	H24	1.090879
C11	C14	1.385316
C11	C13	1.391501
C12	H26	1.088785
C12	H27	1.091773
C12	C15	1.508697
C13	C16	1.385748
C14	C17	1.384886
C14	H28	1.081563
C15	H31	1.090221
C15	H29	1.090716
C15	H30	1.090324
C16	C18	1.385071
C16	H32	1.081545
C17	H33	1.081329
C17	C18	1.385234

Solvation input


CPCM Dielectric	-0.01373416Eh
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	-2637.01074736	Eh
Nuclear Repulsion	2136.81796558	Eh
Electronic Energy	-4773.82871295	Eh
One Electron Energy	-7885.97014853	Eh
Two Electron Energy	3112.14143558	Eh
Potential Energy	-5268.02797223	Eh
Kinetic Energy	2631.01722486	Eh
Virial Ratio	2.00227802
Dispersion correction	-0.017804792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.85147	-28.99904	0.85243
y	-13.66020	13.43791	-0.22229
z	5.80182	-5.58470	0.21712
μ [Debye]			2.30616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01074736	Eh
Final Single Point Energy	-2637.02855216
CPCM Dielectric	-0.01373416	Eh
Nuclear Repulsion	2136.81796558	Eh
Dispersion correction	-0.017804792	Eh

Report data

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