Prothiofos_CONF122_water

Title:	Prothiofos_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393962
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_CONF122_water
Cl	-1.555523	2.637713	0.522464
Cl	-4.859004	-1.581441	0.183472
S	2.271254	-1.223055	-0.741088
S	1.449465	0.977866	1.712377
P	1.616280	0.674584	-0.175073
O	0.272017	0.957350	-1.067313
O	2.529236	1.660856	-1.034060
C	2.160867	-2.184604	0.812414
C	0.785217	-2.750848	1.104291
C	0.337832	-3.808275	0.111020
C	-0.919224	0.352368	-0.763884
C	3.696730	2.306295	-0.480596
C	-1.868502	1.031488	-0.007089
C	-1.209837	-0.909332	-1.254893
C	4.860423	1.364800	-0.304866
C	-3.088325	0.441960	0.284954
C	-2.422009	-1.513961	-0.966897
C	-3.344620	-0.834861	-0.188929
H	2.521495	-1.549762	1.620208
H	2.892632	-2.982905	0.672764
H	0.829639	-3.189150	2.105612
H	0.056686	-1.938492	1.161455
H	0.305435	-3.424347	-0.909417
H	1.016565	-4.662932	0.118717
H	-0.659509	-4.176001	0.353276
H	3.935775	3.091320	-1.195716
H	3.428889	2.783417	0.463809
H	-0.487570	-1.421843	-1.874513
H	5.732831	1.944063	-0.000501
H	4.674993	0.618172	0.467485
H	5.106906	0.851716	-1.233856
H	-3.822000	0.975215	0.873508
H	-2.635503	-2.501910	-1.349942

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	1.719983
Cl2	C18	1.728995
S3	P5	2.085761
S3	C8	1.830336
S4	P5	1.918925
P5	O7	1.595017
P5	O6	1.638015
O6	C11	1.370083
O7	C12	1.444284
C8	C9	1.515994
C8	H20	1.091910
C8	H19	1.088856
C9	H21	1.093950
C9	C10	1.518187
C9	H22	1.092679
C10	H25	1.090229
C10	H23	1.090753
C10	H24	1.091410
C11	C14	1.384714
C11	C13	1.391068
C12	C15	1.507141
C12	H26	1.088487
C12	H27	1.091460
C13	C16	1.385929
C14	H28	1.080864
C14	C17	1.384875
C15	H31	1.089510
C15	H29	1.090541
C15	H30	1.090121
C16	H32	1.081220
C16	C18	1.385830
C17	H33	1.080901
C17	C18	1.384782

Solvation input


CPCM Dielectric	-0.01753321Eh
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	-2636.99450410	Eh
Nuclear Repulsion	2169.74356812	Eh
Electronic Energy	-4806.73807223	Eh
One Electron Energy	-7951.75786661	Eh
Two Electron Energy	3145.01979439	Eh
Potential Energy	-5268.01744418	Eh
Kinetic Energy	2631.02294008	Eh
Virial Ratio	2.00226967
Dispersion correction	-0.019704798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.65109	-27.44970	1.20139
y	-16.55014	15.25374	-1.29640
z	0.38831	-0.69054	-0.30223
μ [Debye]			4.55779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9945041	Eh
Final Single Point Energy	-2637.0142089
CPCM Dielectric	-0.01753321	Eh
Nuclear Repulsion	2169.74356812	Eh
Dispersion correction	-0.019704798	Eh

Report data

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