Prothiofos_CONF335_water

Title:	Prothiofos_CONF335_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393878
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_CONF335_water
Cl	-0.902060	2.758468	0.797199
Cl	-5.265709	-0.276979	0.052359
S	1.969165	-1.640060	-1.167459
S	1.352647	-0.110347	1.830541
P	1.647099	0.076584	-0.057322
O	0.417847	0.758577	-0.901084
O	2.847448	1.010614	-0.525394
C	2.828406	-2.723909	0.037189
C	1.878801	-3.656629	0.762514
C	2.634740	-4.550867	1.733857
C	-0.896346	0.478782	-0.644931
C	3.136902	2.296117	0.074097
C	-1.644445	1.356159	0.132335
C	-1.505580	-0.633234	-1.202226
C	2.660179	3.418608	-0.810298
C	-2.993223	1.128839	0.351025
C	-2.852262	-0.874594	-0.990435
C	-3.582099	0.008592	-0.212196
H	3.398009	-2.103677	0.729541
H	3.549987	-3.281063	-0.561997
H	1.132447	-3.068735	1.299377
H	1.341591	-4.266928	0.033639
H	3.147101	-3.963119	2.497093
H	1.954651	-5.232990	2.243918
H	3.384969	-5.154689	1.220877
H	2.693335	2.354292	1.068951
H	4.218485	2.322255	0.190026
H	-0.931322	-1.309725	-1.820639
H	2.984018	4.366156	-0.379170
H	3.084379	3.346716	-1.810552
H	1.575168	3.442645	-0.890829
H	-3.570441	1.818842	0.950419
H	-3.320031	-1.742259	-1.433613

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	1.720363
Cl2	C18	1.728029
S3	P5	2.069540
S3	C8	1.834176
S4	P5	1.919810
P5	O7	1.591333
P5	O6	1.639545
O6	C11	1.367846
O7	C12	1.447650
C8	H19	1.090177
C8	C9	1.515854
C8	H20	1.090928
C9	C10	1.521385
C9	H22	1.091933
C9	H21	1.091277
C10	H25	1.091143
C10	H23	1.091096
C10	H24	1.089943
C11	C13	1.390534
C11	C14	1.385036
C12	H27	1.088092
C12	H26	1.090812
C12	C15	1.506455
C13	C16	1.385172
C14	H28	1.081595
C14	C17	1.384436
C15	H29	1.090225
C15	H30	1.088863
C15	H31	1.088261
C16	C18	1.385260
C16	H32	1.080999
C17	C18	1.385040
C17	H33	1.080767

Solvation input


CPCM Dielectric	-0.01647289Eh
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	-2636.99633953	Eh
Nuclear Repulsion	2126.24146352	Eh
Electronic Energy	-4763.23780305	Eh
One Electron Energy	-7864.90098135	Eh
Two Electron Energy	3101.66317830	Eh
Potential Energy	-5268.02583879	Eh
Kinetic Energy	2631.02949926	Eh
Virial Ratio	2.00226787
Dispersion correction	-0.017651000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.51678	-28.59315	0.92362
y	-15.17191	14.64915	-0.52276
z	1.36756	-1.98774	-0.62018
μ [Debye]			3.12442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99633953	Eh
Final Single Point Energy	-2637.01399053
CPCM Dielectric	-0.01647289	Eh
Nuclear Repulsion	2126.24146352	Eh
Dispersion correction	-0.017651000	Eh

Report data

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