Prothiofos_CONF175_water

Title:	Prothiofos_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393935
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_CONF175_water
Cl	-1.224656	3.089593	-0.944262
Cl	-5.336011	-0.123176	0.325830
S	1.909893	-1.608153	-1.303518
S	1.488414	-0.349897	1.868610
P	1.653750	-0.009936	-0.013823
O	0.366273	0.706214	-0.726412
O	2.790201	1.010175	-0.464699
C	2.916804	-2.757053	-0.287855
C	2.068883	-3.772927	0.454933
C	2.942266	-4.714713	1.271979
C	-0.942581	0.456528	-0.439675
C	3.289631	2.056674	0.401739
C	-1.824714	1.530113	-0.528015
C	-1.432553	-0.796880	-0.104253
C	2.317460	3.200287	0.551170
C	-3.179092	1.359274	-0.298477
C	-2.784333	-0.978965	0.136911
C	-3.646228	0.099412	0.037335
H	3.545778	-2.179005	0.388900
H	3.579831	-3.246193	-1.002488
H	1.367535	-3.253061	1.109593
H	1.474989	-4.342808	-0.262430
H	3.524050	-4.169970	2.017064
H	2.333261	-5.448644	1.799906
H	3.642270	-5.260712	0.637714
H	3.545428	1.626719	1.371654
H	4.210655	2.384129	-0.075639
H	-0.772281	-1.651680	-0.044623
H	2.799067	3.989697	1.128477
H	2.033873	3.616365	-0.414869
H	1.415114	2.905433	1.086377
H	-3.852427	2.201557	-0.377079
H	-3.152468	-1.961611	0.395648

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	1.722007
Cl2	C18	1.728624
S3	P5	2.069594
S3	C8	1.834506
S4	P5	1.920017
P5	O7	1.592305
P5	O6	1.636536
O6	C11	1.362960
O7	C12	1.447517
C8	H19	1.089837
C8	C9	1.517466
C8	H20	1.090671
C9	C10	1.522276
C9	H21	1.091205
C9	H22	1.091826
C10	H25	1.091060
C10	H23	1.091040
C10	H24	1.090068
C11	C13	1.392317
C11	C14	1.386943
C12	H26	1.091343
C12	C15	1.508409
C12	H27	1.087843
C13	C16	1.384274
C14	H28	1.081757
C14	C17	1.385144
C15	H29	1.090136
C15	H30	1.089391
C15	H31	1.089777
C16	C18	1.385005
C16	H32	1.081203
C17	C18	1.384079
C17	H33	1.080769

Solvation input


CPCM Dielectric	-0.01648359Eh
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	-2636.99566659	Eh
Nuclear Repulsion	2110.11040107	Eh
Electronic Energy	-4747.10606765	Eh
One Electron Energy	-7832.32492348	Eh
Two Electron Energy	3085.21885583	Eh
Potential Energy	-5268.01065186	Eh
Kinetic Energy	2631.01498528	Eh
Virial Ratio	2.00227315
Dispersion correction	-0.017705458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36193	-30.09308	1.26886
y	-17.85005	17.10782	-0.74223
z	8.12067	-8.14988	-0.02921
μ [Debye]			3.73718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99566659	Eh
Final Single Point Energy	-2637.01337205
CPCM Dielectric	-0.01648359	Eh
Nuclear Repulsion	2110.11040107	Eh
Dispersion correction	-0.017705458	Eh

Report data

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