Prothiofos_CONF130_water

Title:	Prothiofos_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393960
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_CONF130_water
Cl	-1.191243	2.993376	-1.096252
Cl	-5.330650	-0.137093	0.275806
S	1.988899	-1.688936	-1.036257
S	1.451105	-0.175336	2.001244
P	1.670914	0.005022	0.101874
O	0.391909	0.621740	-0.709105
O	2.814813	0.995523	-0.398356
C	3.212619	-2.593806	-0.005325
C	2.573619	-3.609966	0.921890
C	1.865534	-4.739214	0.194035
C	-0.921933	0.395647	-0.427512
C	3.277027	2.118624	0.390599
C	-1.799845	1.461859	-0.599214
C	-1.419052	-0.835230	-0.026391
C	2.288985	3.256490	0.412354
C	-3.159199	1.304387	-0.389534
C	-2.775912	-1.002882	0.196966
C	-3.634241	0.067453	0.012265
H	3.814464	-1.867626	0.539837
H	3.872249	-3.078135	-0.726171
H	3.375410	-4.020663	1.541867
H	1.886831	-3.102335	1.601319
H	1.039917	-4.372112	-0.416635
H	2.550267	-5.279027	-0.461016
H	1.451101	-5.456020	0.902453
H	3.507622	1.774614	1.399949
H	4.208810	2.416666	-0.086543
H	-0.760998	-1.684194	0.098394
H	1.371394	2.994527	0.938486
H	2.741898	4.097752	0.937649
H	2.035178	3.587265	-0.594021
H	-3.830091	2.139200	-0.534949
H	-3.149870	-1.968124	0.507076

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	1.721333
Cl2	C18	1.728900
S3	P5	2.065418
S3	C8	1.838233
S4	P5	1.920534
P5	O7	1.593684
P5	O6	1.635201
O6	C11	1.362569
O7	C12	1.448257
C8	H19	1.089383
C8	H20	1.090553
C8	C9	1.516783
C9	H21	1.093578
C9	H22	1.091325
C9	C10	1.518670
C10	H24	1.090573
C10	H23	1.090562
C10	H25	1.089689
C11	C13	1.391768
C11	C14	1.386753
C12	H26	1.091011
C12	C15	1.507129
C12	H27	1.088445
C13	C16	1.384416
C14	H28	1.081363
C14	C17	1.385303
C15	H30	1.090315
C15	H31	1.089321
C15	H29	1.089685
C16	C18	1.384599
C16	H32	1.080812
C17	C18	1.384363
C17	H33	1.080604

Solvation input


CPCM Dielectric	-0.01667522Eh
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	-2636.99535731	Eh
Nuclear Repulsion	2117.87448678	Eh
Electronic Energy	-4754.86984409	Eh
One Electron Energy	-7847.90501507	Eh
Two Electron Energy	3093.03517098	Eh
Potential Energy	-5268.02042684	Eh
Kinetic Energy	2631.02506953	Eh
Virial Ratio	2.00226919
Dispersion correction	-0.017906507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.81627	-28.40644	1.40983
y	-16.82826	16.17984	-0.64843
z	6.22956	-6.22631	0.00325
μ [Debye]			3.94437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99535731	Eh
Final Single Point Energy	-2637.01326382
CPCM Dielectric	-0.01667522	Eh
Nuclear Repulsion	2117.87448678	Eh
Dispersion correction	-0.017906507	Eh

Report data

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