Prothiofos_CONF201_water

Title:	Prothiofos_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393920
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_CONF201_water
Cl	-1.665766	-0.631850	2.311579
Cl	-5.054176	-0.098651	-1.823743
S	1.346503	-0.939388	-0.907085
S	2.766164	0.737569	1.740414
P	1.548127	0.761795	0.258683
O	0.044210	1.131056	0.783028
O	1.758005	1.884856	-0.856218
C	1.299826	-2.259382	0.367471
C	2.663157	-2.869157	0.631965
C	2.566082	-3.965806	1.682723
C	-1.118094	0.841884	0.125154
C	3.052108	2.415259	-1.217214
C	-2.041463	0.020406	0.762698
C	-1.419241	1.366510	-1.121846
C	3.831655	1.476808	-2.102479
C	-3.260446	-0.270758	0.173355
C	-2.629638	1.077030	-1.728099
C	-3.538895	0.260887	-1.075043
H	0.607718	-3.001496	-0.033063
H	0.848929	-1.867142	1.279585
H	3.066802	-3.276350	-0.297244
H	3.351171	-2.090965	0.965799
H	3.539546	-4.423109	1.860471
H	2.207685	-3.571275	2.634842
H	1.881518	-4.756467	1.371411
H	2.830651	3.346888	-1.734006
H	3.606846	2.657116	-0.308981
H	-0.715801	2.014895	-1.625541
H	4.137091	0.573215	-1.574861
H	3.261018	1.190916	-2.985942
H	4.735820	1.984913	-2.438731
H	-3.972842	-0.905505	0.682079
H	-2.855225	1.490018	-2.701240

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	1.722097
Cl2	C18	1.727974
S3	P5	2.072122
S3	C8	1.835499
S4	P5	1.918262
P5	O7	1.596346
P5	O6	1.634949
O6	C11	1.366517
O7	C12	1.444420
C8	H20	1.090464
C8	H19	1.090951
C8	C9	1.516725
C9	H22	1.091050
C9	H21	1.091863
C9	C10	1.521892
C10	H25	1.091186
C10	H23	1.090116
C10	H24	1.091162
C11	C13	1.390647
C11	C14	1.385977
C12	H26	1.088141
C12	H27	1.091383
C12	C15	1.507341
C13	C16	1.384926
C14	C17	1.384342
C14	H28	1.081175
C15	H31	1.090298
C15	H30	1.089893
C15	H29	1.090024
C16	H32	1.081301
C16	C18	1.385163
C17	H33	1.080950
C17	C18	1.385395

Solvation input


CPCM Dielectric	-0.01767220Eh
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	-2636.99601707	Eh
Nuclear Repulsion	2134.46011528	Eh
Electronic Energy	-4771.45613235	Eh
One Electron Energy	-7880.89517335	Eh
Two Electron Energy	3109.43904100	Eh
Potential Energy	-5268.00177577	Eh
Kinetic Energy	2631.00575870	Eh
Virial Ratio	2.00227679
Dispersion correction	-0.018297755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.73799	-32.41987	0.31812
y	-9.80435	9.51045	-0.29390
z	-5.63012	3.92329	-1.70683
μ [Debye]			4.47591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99601707	Eh
Final Single Point Energy	-2637.01431483
CPCM Dielectric	-0.0176722	Eh
Nuclear Repulsion	2134.46011528	Eh
Dispersion correction	-0.018297755	Eh

Report data

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