Prothiofos_CONF501_water

Title:	Prothiofos_CONF501_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393819
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_CONF501_water
Cl	-0.974074	1.653405	-2.211473
Cl	-5.057866	-1.243663	-0.271253
S	1.443619	-0.693759	-0.859075
S	1.878318	0.130005	2.432500
P	1.461635	0.725937	0.652268
O	0.039156	1.529135	0.521991
O	2.356505	1.887185	0.029909
C	0.927647	-2.238964	-0.014604
C	1.912429	-3.363282	-0.286816
C	3.284597	-3.142691	0.325005
C	-1.135942	0.847772	0.352853
C	3.744356	2.066117	0.396519
C	-1.733857	0.838273	-0.902889
C	-1.752210	0.202680	1.412195
C	4.641077	0.972207	-0.126741
C	-2.943447	0.195040	-1.103475
C	-2.961677	-0.446966	1.225873
C	-3.543804	-0.444999	-0.030994
H	-0.066184	-2.482047	-0.387279
H	0.849812	-2.040150	1.054711
H	1.465714	-4.271802	0.125711
H	1.998589	-3.532439	-1.362853
H	3.777502	-2.263820	-0.093366
H	3.218541	-3.002543	1.404802
H	3.931315	-4.000625	0.140724
H	4.014632	3.028359	-0.033196
H	3.817646	2.148608	1.482088
H	-1.295122	0.220475	2.392464
H	4.433746	0.008547	0.338990
H	4.558594	0.862865	-1.207748
H	5.674235	1.232934	0.104896
H	-3.404034	0.196611	-2.081697
H	-3.440218	-0.942762	2.058519

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	1.718750
Cl2	C18	1.728575
S3	P5	2.073649
S3	C8	1.834943
S4	P5	1.923015
P5	O7	1.592677
P5	O6	1.638763
O6	C11	1.368838
O7	C12	1.446565
C8	H20	1.090422
C8	H19	1.088888
C8	C9	1.519206
C9	H22	1.092654
C9	H21	1.093225
C9	C10	1.518496
C10	H25	1.090071
C10	H24	1.090856
C10	H23	1.091056
C11	C14	1.384968
C11	C13	1.390856
C12	H27	1.091163
C12	H26	1.087940
C12	C15	1.508161
C13	C16	1.384591
C14	H28	1.081746
C14	C17	1.385484
C15	H30	1.089649
C15	H31	1.090436
C15	H29	1.090198
C16	H32	1.081231
C16	C18	1.385747
C17	H33	1.080793
C17	C18	1.385132

Solvation input


CPCM Dielectric	-0.01687161Eh
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	-2636.99411801	Eh
Nuclear Repulsion	2160.26877999	Eh
Electronic Energy	-4797.26289799	Eh
One Electron Energy	-7932.66408140	Eh
Two Electron Energy	3135.40118341	Eh
Potential Energy	-5268.02001345	Eh
Kinetic Energy	2631.02589544	Eh
Virial Ratio	2.00226840
Dispersion correction	-0.019008415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.09573	-33.52215	0.57358
y	-15.18594	14.15406	-1.03188
z	6.09017	-6.28002	-0.18985
μ [Debye]			3.03936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99411801	Eh
Final Single Point Energy	-2637.01312642
CPCM Dielectric	-0.01687161	Eh
Nuclear Repulsion	2160.26877999	Eh
Dispersion correction	-0.019008415	Eh

Report data

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