Prothiofos_CONF1_water

Title:	Prothiofos_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393973
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_CONF1_water
Cl	-0.975487	2.582833	-0.572203
Cl	-5.374983	-0.336505	0.395150
S	2.947581	-1.172822	-0.530766
S	1.064967	0.480620	1.792573
P	1.542584	0.275283	-0.055121
O	0.293582	-0.070269	-1.058792
O	2.132148	1.528631	-0.848394
C	2.689840	-2.411249	0.791819
C	1.395416	-3.195314	0.709066
C	1.207117	-3.956916	-0.589315
C	-1.016943	-0.113346	-0.672935
C	2.862260	2.588153	-0.190370
C	-1.740539	1.048596	-0.427666
C	-1.651386	-1.341712	-0.589247
C	4.266578	2.185785	0.181796
C	-3.084959	0.985892	-0.096802
C	-2.994590	-1.421411	-0.264498
C	-3.696745	-0.253768	-0.014554
H	2.788300	-1.899283	1.748440
H	3.552726	-3.071733	0.684568
H	1.405252	-3.896233	1.548824
H	0.548487	-2.529283	0.888849
H	1.134658	-3.285546	-1.445821
H	2.039170	-4.639291	-0.771983
H	0.293817	-4.551503	-0.559298
H	2.868945	3.401820	-0.913231
H	2.301576	2.919312	0.685193
H	-1.092982	-2.244761	-0.796830
H	4.284782	1.419011	0.956283
H	4.825365	1.823719	-0.680705
H	4.786489	3.061335	0.572119
H	-3.641377	1.893861	0.090702
H	-3.478042	-2.386352	-0.207682

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	1.720488
Cl2	C18	1.729504
S3	P5	2.072984
S3	C8	1.830126
S4	P5	1.919441
P5	O7	1.596167
P5	O6	1.639136
O6	C11	1.366827
O7	C12	1.445215
C8	C9	1.515632
C8	H19	1.089462
C8	H20	1.091931
C9	C10	1.516999
C9	H21	1.093882
C9	H22	1.092341
C10	H24	1.091474
C10	H25	1.090207
C10	H23	1.090684
C11	C13	1.390632
C11	C14	1.385065
C12	C15	1.507487
C12	H27	1.091166
C12	H26	1.088406
C13	C16	1.385954
C14	C17	1.384200
C14	H28	1.081852
C15	H29	1.090002
C15	H31	1.090526
C15	H30	1.089607
C16	C18	1.384848
C16	H32	1.081280
C17	C18	1.385238
C17	H33	1.080771

Solvation input


CPCM Dielectric	-0.01801762Eh
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	-2636.99521471	Eh
Nuclear Repulsion	2163.53328411	Eh
Electronic Energy	-4800.52849882	Eh
One Electron Energy	-7939.44654977	Eh
Two Electron Energy	3138.91805094	Eh
Potential Energy	-5268.02073126	Eh
Kinetic Energy	2631.02551654	Eh
Virial Ratio	2.00226896
Dispersion correction	-0.019175239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.53560	-27.60524	0.93036
y	-16.47678	15.53032	-0.94646
z	2.21942	-2.22766	-0.00824
μ [Debye]			3.37344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99521471	Eh
Final Single Point Energy	-2637.01438995
CPCM Dielectric	-0.01801762	Eh
Nuclear Repulsion	2163.53328411	Eh
Dispersion correction	-0.019175239	Eh

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