Prothiofos_CONF153_water

Title:	Prothiofos_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393948
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_CONF153_water
Cl	-1.199149	3.095150	-0.944989
Cl	-5.386412	-0.020871	0.320313
S	1.833943	-1.663954	-1.291596
S	1.411826	-0.383676	1.875964
P	1.601773	-0.059172	-0.007242
O	0.332196	0.671399	-0.736338
O	2.766017	0.932980	-0.448546
C	2.995740	-2.721521	-0.344496
C	2.285397	-3.764702	0.498086
C	3.287157	-4.616747	1.264474
C	-0.981788	0.455676	-0.445085
C	3.288599	1.964336	0.423063
C	-1.837321	1.550251	-0.531379
C	-1.500119	-0.786020	-0.109539
C	2.344401	3.130709	0.573427
C	-3.195427	1.411215	-0.301949
C	-2.855520	-0.936464	0.132462
C	-3.691674	0.162242	0.032957
H	3.646814	-2.086313	0.256320
H	3.621800	-3.189833	-1.104717
H	1.606255	-3.270316	1.194299
H	1.675131	-4.397746	-0.149101
H	3.887319	-4.008943	1.943181
H	2.777142	-5.372643	1.861711
H	3.970285	-5.134215	0.589133
H	3.531469	1.524976	1.391901
H	4.218405	2.270857	-0.051238
H	-0.859107	-1.655532	-0.050202
H	2.843222	3.905833	1.155551
H	2.074676	3.557435	-0.391862
H	1.433135	2.856090	1.104284
H	-3.848883	2.269081	-0.379979
H	-3.246218	-1.910382	0.391217

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	1.721932
Cl2	C18	1.728653
S3	C8	1.834453
S3	P5	2.068524
S4	P5	1.920377
P5	O6	1.636197
P5	O7	1.592036
O6	C11	1.363055
O7	C12	1.447926
C8	H20	1.090506
C8	C9	1.517484
C8	H19	1.090122
C9	H22	1.091797
C9	C10	1.522122
C9	H21	1.091038
C10	H25	1.091111
C10	H23	1.090992
C10	H24	1.090039
C11	C13	1.391933
C11	C14	1.386747
C12	H26	1.091178
C12	C15	1.508160
C12	H27	1.087868
C13	C16	1.384349
C14	H28	1.081882
C14	C17	1.385031
C15	H29	1.090187
C15	H30	1.089325
C15	H31	1.089785
C16	C18	1.385048
C16	H32	1.081216
C17	C18	1.384272
C17	H33	1.080794

Solvation input


CPCM Dielectric	-0.01659620Eh
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	-2636.99588110	Eh
Nuclear Repulsion	2108.07840426	Eh
Electronic Energy	-4745.07428536	Eh
One Electron Energy	-7828.28803976	Eh
Two Electron Energy	3083.21375440	Eh
Potential Energy	-5268.01275091	Eh
Kinetic Energy	2631.01686981	Eh
Virial Ratio	2.00227251
Dispersion correction	-0.017622581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.03227	-31.66139	1.37088
y	-17.80464	17.09714	-0.70750
z	8.10493	-8.16746	-0.06253
μ [Debye]			3.92440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9958811	Eh
Final Single Point Energy	-2637.01350368
CPCM Dielectric	-0.0165962	Eh
Nuclear Repulsion	2108.07840426	Eh
Dispersion correction	-0.017622581	Eh

Report data

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