Prothiofos_CONF420_octanol

Title:	Prothiofos_CONF420_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394129
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_CONF420_octanol
Cl	-1.120524	2.799465	0.189737
Cl	-5.084809	-0.819889	0.175794
S	2.508846	-1.534107	-0.628832
S	1.269718	0.380833	1.932300
P	1.723484	0.256618	0.071148
O	0.480454	0.613983	-0.943157
O	2.813517	1.251219	-0.524957
C	2.313709	-2.646947	0.813085
C	0.946450	-3.290641	0.935115
C	0.596486	-4.220372	-0.213268
C	-0.806861	0.261614	-0.665873
C	2.673716	2.686974	-0.399137
C	-1.678910	1.203856	-0.131042
C	-1.269929	-1.012397	-0.950931
C	4.045821	3.301255	-0.482838
C	-3.001033	0.878296	0.123150
C	-2.586523	-1.356199	-0.693424
C	-3.438261	-0.406969	-0.152592
H	2.579638	-2.086486	1.708450
H	3.089796	-3.399876	0.659948
H	0.945878	-3.855151	1.872294
H	0.186316	-2.514752	1.049741
H	0.602999	-3.705696	-1.175653
H	1.304184	-5.048913	-0.280681
H	-0.398139	-4.646836	-0.079006
H	2.031275	3.044793	-1.204829
H	2.199625	2.930690	0.553987
H	-0.600329	-1.739001	-1.391951
H	3.955263	4.385061	-0.405675
H	4.687436	2.960171	0.329672
H	4.531952	3.074965	-1.432205
H	-3.674120	1.618211	0.534047
H	-2.936586	-2.354334	-0.917648

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	1.720657
Cl2	C18	1.729006
S3	C8	1.831834
S3	P5	2.076887
S4	P5	1.919693
P5	O7	1.591460
P5	O6	1.643669
O6	C11	1.363169
O7	C12	1.448022
C8	H19	1.089272
C8	C9	1.516123
C8	H20	1.092092
C9	H21	1.094064
C9	H22	1.092221
C9	C10	1.518439
C10	H25	1.090494
C10	H23	1.091384
C10	H24	1.091724
C11	C13	1.390803
C11	C14	1.385205
C12	H27	1.092065
C12	C15	1.505662
C12	H26	1.090827
C13	C16	1.385140
C14	C17	1.384893
C14	H28	1.082043
C15	H29	1.090317
C15	H31	1.090334
C15	H30	1.090037
C16	H32	1.081368
C16	C18	1.385319
C17	H33	1.081246
C17	C18	1.385278

Solvation input


CPCM Dielectric	-0.01483026Eh
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	-2637.01093880	Eh
Nuclear Repulsion	2149.24856844	Eh
Electronic Energy	-4786.25950724	Eh
One Electron Energy	-7910.51224755	Eh
Two Electron Energy	3124.25274031	Eh
Potential Energy	-5268.02438503	Eh
Kinetic Energy	2631.01344623	Eh
Virial Ratio	2.00227954
Dispersion correction	-0.019056298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.10783	-23.70053	0.40730
y	-13.59196	12.90172	-0.69024
z	-1.12916	0.59951	-0.52966
μ [Debye]			2.44178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0109388	Eh
Final Single Point Energy	-2637.0299951
CPCM Dielectric	-0.01483026	Eh
Nuclear Repulsion	2149.24856844	Eh
Dispersion correction	-0.019056298	Eh

Report data

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