Prothiofos_CONF101_water

Title:	Prothiofos_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393972
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_CONF101_water
Cl	-0.609774	1.562599	-2.170171
Cl	-4.762490	-1.390624	-0.492348
S	1.991044	-0.417153	-0.827308
S	1.652970	-0.401224	2.563481
P	1.616587	0.619868	0.940132
O	0.227409	1.456454	0.654987
O	2.635057	1.835532	0.955907
C	1.782366	-2.166696	-0.343559
C	0.339965	-2.633721	-0.352908
C	0.249181	-4.115810	-0.022302
C	-0.941440	0.792197	0.397033
C	2.841822	2.732523	-0.166685
C	-1.434055	0.742366	-0.902694
C	-1.656326	0.195018	1.423372
C	4.263722	2.619831	-0.648802
C	-2.612025	0.068896	-1.184304
C	-2.837146	-0.476610	1.157591
C	-3.295648	-0.543978	-0.147440
H	2.257322	-2.313620	0.626838
H	2.374555	-2.708343	-1.083964
H	-0.239963	-2.059298	0.372489
H	-0.099626	-2.440165	-1.333506
H	0.643274	-4.324452	0.973523
H	-0.785806	-4.456535	-0.046730
H	0.813138	-4.718565	-0.735517
H	2.135530	2.524797	-0.973315
H	2.625629	3.733883	0.203305
H	-1.292963	0.262089	2.439242
H	4.974579	2.838434	0.147958
H	4.477153	1.628109	-1.047178
H	4.424833	3.344399	-1.447263
H	-2.985679	0.029398	-2.198131
H	-3.388270	-0.938127	1.964696

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	1.720093
Cl2	C18	1.728409
S3	C8	1.827145
S3	P5	2.083141
S4	P5	1.918128
P5	O7	1.585991
P5	O6	1.646511
O6	C11	1.368936
O7	C12	1.451743
C8	C9	1.516153
C8	H19	1.090339
C8	H20	1.091911
C9	C10	1.521226
C9	H22	1.091914
C9	H21	1.092007
C10	H24	1.089903
C10	H25	1.090888
C10	H23	1.091104
C11	C14	1.386022
C11	C13	1.390843
C12	H27	1.089199
C12	C15	1.505635
C12	H26	1.092085
C13	C16	1.385814
C14	H28	1.080982
C14	C17	1.384218
C15	H30	1.089848
C15	H31	1.090181
C15	H29	1.089923
C16	H32	1.081213
C16	C18	1.384934
C17	H33	1.080812
C17	C18	1.384871

Solvation input


CPCM Dielectric	-0.01728737Eh
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	-2636.99553036	Eh
Nuclear Repulsion	2180.27743592	Eh
Electronic Energy	-4817.27296628	Eh
One Electron Energy	-7972.31285370	Eh
Two Electron Energy	3155.03988742	Eh
Potential Energy	-5268.01339603	Eh
Kinetic Energy	2631.01786566	Eh
Virial Ratio	2.00227200
Dispersion correction	-0.019786631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.69229	-20.65354	0.03875
y	-9.97735	9.86115	-0.11621
z	0.56514	-1.86405	-1.29890
μ [Debye]			3.31620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99553036	Eh
Final Single Point Energy	-2637.01531699
CPCM Dielectric	-0.01728737	Eh
Nuclear Repulsion	2180.27743592	Eh
Dispersion correction	-0.019786631	Eh

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