Prothiofos_CONF178_water

Title:	Prothiofos_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393933
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_CONF178_water
Cl	-0.556701	1.506001	-2.205809
Cl	-4.798349	-1.264789	-0.424154
S	1.988827	-0.547558	-0.890855
S	1.731301	-0.446108	2.507059
P	1.681914	0.536505	0.861161
O	0.312060	1.407598	0.595519
O	2.739509	1.720521	0.815057
C	1.731001	-2.276685	-0.357550
C	0.273144	-2.690627	-0.316696
C	0.138258	-4.160911	0.049299
C	-0.883602	0.782609	0.370839
C	2.848655	2.660938	-0.282029
C	-1.399120	0.734783	-0.919876
C	-1.601003	0.225952	1.417551
C	4.179123	3.354887	-0.163895
C	-2.606423	0.103320	-1.173282
C	-2.810835	-0.403584	1.180033
C	-3.294199	-0.470404	-0.116396
H	2.228323	-2.419856	0.601489
H	2.281188	-2.855852	-1.101596
H	-0.264155	-2.079824	0.411744
H	-0.187163	-2.501655	-1.288717
H	0.657120	-4.799870	-0.667062
H	0.553352	-4.363810	1.037713
H	-0.909302	-4.462021	0.062437
H	2.774817	2.136635	-1.237980
H	2.025023	3.372230	-0.218252
H	-1.215654	0.290208	2.425580
H	4.267844	3.892582	0.780019
H	5.006989	2.651517	-0.247677
H	4.271391	4.081009	-0.971254
H	-2.999776	0.066819	-2.179768
H	-3.363532	-0.836851	2.001592

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	1.719904
Cl2	C18	1.728650
S3	C8	1.827777
S3	P5	2.083014
S4	P5	1.917537
P5	O6	1.644952
P5	O7	1.588246
O6	C11	1.367735
O7	C12	1.449101
C8	H19	1.089763
C8	H20	1.091671
C8	C9	1.516036
C9	C10	1.521145
C9	H22	1.091979
C9	H21	1.091969
C10	H25	1.090056
C10	H23	1.091173
C10	H24	1.091070
C11	C13	1.390680
C11	C14	1.385690
C12	H26	1.092789
C12	C15	1.505213
C12	H27	1.090125
C13	C16	1.385836
C14	C17	1.384350
C14	H28	1.081085
C15	H30	1.089546
C15	H29	1.089936
C15	H31	1.089768
C16	H32	1.081237
C16	C18	1.385353
C17	H33	1.080811
C17	C18	1.385220

Solvation input


CPCM Dielectric	-0.01729096Eh
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	-2636.99651178	Eh
Nuclear Repulsion	2173.69057758	Eh
Electronic Energy	-4810.68708937	Eh
One Electron Energy	-7959.13795069	Eh
Two Electron Energy	3148.45086132	Eh
Potential Energy	-5268.01449331	Eh
Kinetic Energy	2631.01798153	Eh
Virial Ratio	2.00227233
Dispersion correction	-0.019479179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.67887	-19.76103	-0.08217
y	-8.36895	8.30635	-0.06260
z	2.07416	-3.29957	-1.22541
μ [Debye]			3.12580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99651178	Eh
Final Single Point Energy	-2637.01599096
CPCM Dielectric	-0.01729096	Eh
Nuclear Repulsion	2173.69057758	Eh
Dispersion correction	-0.019479179	Eh

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