Prothiofos_CONF601_water

Title:	Prothiofos_CONF601_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393795
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_CONF601_water
Cl	-0.666049	1.972714	-2.166004
Cl	-5.184397	1.472283	0.687437
S	2.892956	-1.135127	-1.079136
S	1.276007	-0.905642	1.946403
P	1.461446	-0.279332	0.137064
O	0.127735	-0.503530	-0.795920
O	1.805742	1.261376	-0.067161
C	2.649795	-2.914812	-0.699796
C	3.557494	-3.407441	0.411719
C	3.302699	-4.878717	0.705041
C	-1.102568	-0.035694	-0.415544
C	1.909632	2.214322	1.013481
C	-1.600823	1.127277	-0.993578
C	-1.878691	-0.736371	0.493120
C	0.569441	2.809362	1.363059
C	-2.858964	1.598961	-0.656995
C	-3.138396	-0.277456	0.838374
C	-3.612773	0.890664	0.264205
H	2.864013	-3.426395	-1.638820
H	1.597264	-3.092733	-0.476468
H	4.599353	-3.257736	0.121731
H	3.388545	-2.815010	1.311759
H	3.483382	-5.499009	-0.174293
H	3.956098	-5.236048	1.501187
H	2.272284	-5.045567	1.023456
H	2.366627	1.737187	1.881283
H	2.596235	2.975997	0.649668
H	-1.501743	-1.654292	0.922293
H	-0.126679	2.051845	1.725067
H	0.706415	3.542414	2.158671
H	0.121237	3.319902	0.511315
H	-3.239306	2.503828	-1.110623
H	-3.739228	-0.831532	1.545846

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	1.721380
Cl2	C18	1.728412
S3	C8	1.835839
S3	P5	2.064158
S4	P5	1.923632
P5	O7	1.591863
P5	O6	1.643018
O6	C11	1.370110
O7	C12	1.444537
C8	C9	1.517256
C8	H20	1.090575
C8	H19	1.090584
C9	C10	1.521713
C9	H21	1.091776
C9	H22	1.090683
C10	H24	1.090167
C10	H25	1.091321
C10	H23	1.091163
C11	C14	1.385274
C11	C13	1.391001
C12	H27	1.088087
C12	H26	1.090680
C12	C15	1.507445
C13	C16	1.385169
C14	C17	1.384435
C14	H28	1.081137
C15	H31	1.089498
C15	H30	1.090470
C15	H29	1.090626
C16	H32	1.081306
C16	C18	1.385107
C17	H33	1.080979
C17	C18	1.385355

Solvation input


CPCM Dielectric	-0.01633720Eh
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	-2636.99536285	Eh
Nuclear Repulsion	2133.92478369	Eh
Electronic Energy	-4770.92014654	Eh
One Electron Energy	-7879.96137065	Eh
Two Electron Energy	3109.04122411	Eh
Potential Energy	-5268.01379142	Eh
Kinetic Energy	2631.01842857	Eh
Virial Ratio	2.00227172
Dispersion correction	-0.018649732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.74024	-24.48180	0.25844
y	-18.18065	17.82960	-0.35105
z	11.04713	-10.83000	0.21713
μ [Debye]			1.23787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99536285	Eh
Final Single Point Energy	-2637.01401258
CPCM Dielectric	-0.0163372	Eh
Nuclear Repulsion	2133.92478369	Eh
Dispersion correction	-0.018649732	Eh

Report data

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