Prothiofos_CONF193_water

Title:	Prothiofos_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393925
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_CONF193_water
Cl	-0.990534	0.665170	-2.637585
Cl	-5.421062	0.046100	0.335568
S	1.163243	-1.462308	-0.923857
S	1.559406	-0.281904	2.267291
P	1.494309	0.111510	0.385138
O	0.315194	1.150515	-0.083962
O	2.737031	0.899274	-0.226733
C	1.720833	-2.929684	0.020393
C	3.150727	-3.346775	-0.266000
C	4.203492	-2.340577	0.163587
C	-1.016360	0.863488	0.047094
C	3.547847	1.799603	0.564890
C	-1.762689	0.620569	-1.100979
C	-1.640951	0.863415	1.283799
C	2.831810	3.085183	0.895291
C	-3.122250	0.368750	-1.021714
C	-2.999225	0.609290	1.379019
C	-3.724672	0.359234	0.225815
H	1.023111	-3.712421	-0.279362
H	1.553829	-2.735950	1.081185
H	3.306513	-4.289462	0.266246
H	3.260213	-3.575673	-1.328113
H	4.151332	-1.424181	-0.424782
H	4.094522	-2.070769	1.214998
H	5.203980	-2.751660	0.028476
H	3.875407	1.283777	1.468918
H	4.424086	1.987055	-0.052256
H	-1.070236	1.077550	2.176603
H	1.988385	2.926516	1.567973
H	3.530557	3.753446	1.399356
H	2.475649	3.590704	-0.002071
H	-3.695739	0.185056	-1.919845
H	-3.480241	0.610446	2.347008

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	1.720282
Cl2	C18	1.728536
S3	P5	2.073638
S3	C8	1.831859
S4	P5	1.923931
P5	O6	1.640091
P5	O7	1.593523
O6	C11	1.368428
O7	C12	1.447302
C8	C9	1.516767
C8	H19	1.090572
C8	H20	1.091193
C9	H22	1.092001
C9	H21	1.093716
C9	C10	1.518319
C10	H25	1.090055
C10	H24	1.090934
C10	H23	1.090266
C11	C14	1.385479
C11	C13	1.390715
C12	C15	1.508174
C12	H27	1.088027
C12	H26	1.091164
C13	C16	1.384956
C14	C17	1.385119
C14	H28	1.081050
C15	H30	1.090369
C15	H29	1.090432
C15	H31	1.089798
C16	C18	1.385399
C16	H32	1.081329
C17	H33	1.080916
C17	C18	1.385165

Solvation input


CPCM Dielectric	-0.01550722Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99540222	Eh
Nuclear Repulsion	2147.06771815	Eh
Electronic Energy	-4784.06312037	Eh
One Electron Energy	-7906.68787418	Eh
Two Electron Energy	3122.62475381	Eh
Potential Energy	-5268.02202965	Eh
Kinetic Energy	2631.02662743	Eh
Virial Ratio	2.00226861
Dispersion correction	-0.018067198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.97606	-35.06935	0.90671
y	-5.79453	5.56743	-0.22710
z	9.70919	-9.40278	0.30641
μ [Debye]			2.50027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99540222	Eh
Final Single Point Energy	-2637.01346942
CPCM Dielectric	-0.01550722	Eh
Nuclear Repulsion	2147.06771815	Eh
Dispersion correction	-0.018067198	Eh

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