Prothiofos_CONF665_water

Title:	Prothiofos_CONF665_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393784
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_CONF665_water
Cl	-1.325756	0.202995	2.525220
Cl	-5.038567	0.001535	-1.347361
S	1.237934	-1.570146	-0.763986
S	3.151847	0.465406	1.260118
P	1.813347	0.300835	-0.105437
O	0.448205	1.050369	0.410156
O	2.141247	0.924406	-1.537731
C	0.835068	-2.403711	0.825965
C	1.645946	-3.677138	0.992464
C	3.130259	-3.433510	1.199056
C	-0.812568	0.803264	-0.050557
C	2.950747	2.116613	-1.685650
C	-1.770846	0.399932	0.873922
C	-1.172938	0.964873	-1.379321
C	2.267652	3.357479	-1.167794
C	-3.078215	0.160924	0.485231
C	-2.474224	0.719720	-1.784488
C	-3.413218	0.316166	-0.849312
H	-0.233249	-2.610459	0.799657
H	1.025161	-1.717959	1.652299
H	1.232728	-4.199767	1.859063
H	1.482100	-4.335463	0.136008
H	3.579408	-2.928962	0.342839
H	3.308088	-2.811687	2.077040
H	3.659492	-4.375314	1.343295
H	3.909478	1.956870	-1.189412
H	3.131417	2.188119	-2.755870
H	-0.444330	1.289507	-2.109390
H	2.879055	4.222631	-1.425885
H	1.285684	3.497310	-1.619931
H	2.158448	3.348824	-0.083271
H	-3.814958	-0.146400	1.214390
H	-2.743577	0.843536	-2.823960

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	1.721533
Cl2	C18	1.728816
S3	P5	2.065274
S3	C8	1.839858
S4	P5	1.919220
P5	O7	1.596191
P5	O6	1.640503
O6	C11	1.364868
O7	C12	1.448630
C8	H19	1.088457
C8	H20	1.090513
C8	C9	1.518836
C9	C10	1.518295
C9	H22	1.092591
C9	H21	1.093108
C10	H24	1.090478
C10	H25	1.089902
C10	H23	1.090601
C11	C14	1.386217
C11	C13	1.391271
C12	H27	1.087716
C12	C15	1.508158
C12	H26	1.091300
C13	C16	1.384709
C14	C17	1.384776
C14	H28	1.081322
C15	H29	1.090373
C15	H31	1.090042
C15	H30	1.090065
C16	C18	1.384678
C16	H32	1.081162
C17	C18	1.385323
C17	H33	1.080918

Solvation input


CPCM Dielectric	-0.01846008Eh
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	-2636.99501731	Eh
Nuclear Repulsion	2153.04684485	Eh
Electronic Energy	-4790.04186216	Eh
One Electron Energy	-7917.92577275	Eh
Two Electron Energy	3127.88391059	Eh
Potential Energy	-5268.00846067	Eh
Kinetic Energy	2631.01344335	Eh
Virial Ratio	2.00227349
Dispersion correction	-0.019398546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.66632	-26.15559	-0.48927
y	-5.86792	5.86375	-0.00417
z	-4.03945	2.78180	-1.25765
μ [Debye]			3.43010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99501731	Eh
Final Single Point Energy	-2637.01441586
CPCM Dielectric	-0.01846008	Eh
Nuclear Repulsion	2153.04684485	Eh
Dispersion correction	-0.019398546	Eh

Report data

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