Ethoprophos_CONF754_water

Title:	Ethoprophos_CONF754_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383820
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF754_water
S	1.554071	-0.067462	1.230052
S	-1.079085	1.642852	0.493264
P	-0.019814	-0.026838	-0.118215
O	-0.896120	-1.273523	0.373207
O	0.332284	-0.031743	-1.565660
C	2.676052	1.197979	0.509131
C	-2.222590	1.869158	-0.923838
C	3.957304	0.582775	-0.025389
C	-3.257074	0.772112	-1.102825
C	3.760055	-0.367977	-1.192150
C	-4.119087	0.520381	0.121531
C	-0.864699	-2.538821	-0.329923
C	0.445407	-3.270669	-0.177265
H	2.887472	1.901817	1.312520
H	2.145381	1.746501	-0.269718
H	-1.625832	2.008769	-1.823914
H	-2.707786	2.822468	-0.706291
H	4.597522	1.414382	-0.332600
H	4.485321	0.077462	0.786529
H	-3.890424	1.080667	-1.938959
H	-2.772672	-0.152713	-1.423736
H	3.262417	0.124549	-2.028374
H	3.162522	-1.236362	-0.910104
H	4.721313	-0.736959	-1.549871
H	-4.908516	-0.196810	-0.103298
H	-4.596574	1.440015	0.464887
H	-3.537929	0.118867	0.951773
H	-1.104215	-2.375178	-1.381445
H	-1.678870	-3.111330	0.110176
H	0.705040	-3.419534	0.870517
H	0.348788	-4.253273	-0.640246
H	1.269401	-2.755687	-0.672097

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.838453
S1	P3	2.072821
S2	C7	1.834938
S2	P3	2.069741
P3	O5	1.489662
P3	O4	1.601134
O4	C12	1.447881
C6	C8	1.518484
C6	H14	1.088816
C6	H15	1.090456
C7	H17	1.091578
C7	C9	1.518454
C7	H16	1.088921
C8	H19	1.092407
C8	H18	1.093539
C8	C10	1.517949
C9	C11	1.518382
C9	H20	1.093370
C9	H21	1.092214
C10	H24	1.090013
C10	H23	1.091187
C10	H22	1.090640
C11	H26	1.091611
C11	H25	1.090004
C11	H27	1.090073
C12	H28	1.090800
C12	H29	1.088268
C12	C13	1.508404
C13	H32	1.090427
C13	H30	1.089687
C13	H31	1.090503

Solvation input


CPCM Dielectric	-0.02409463Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.68020964	Eh
Nuclear Repulsion	1306.58724852	Eh
Electronic Energy	-2911.26745817	Eh
One Electron Energy	-4807.77656211	Eh
Two Electron Energy	1896.50910394	Eh
Potential Energy	-3205.01022650	Eh
Kinetic Energy	1600.33001685	Eh
Virial Ratio	2.00271831
Dispersion correction	-0.014903016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04742	-0.21119	-0.25860
y	-5.78988	5.72351	-0.06637
z	-7.67247	7.73316	0.06068
μ [Debye]			0.69593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68020964	Eh
Final Single Point Energy	-1604.69511266
CPCM Dielectric	-0.02409463	Eh
Nuclear Repulsion	1306.58724852	Eh
Dispersion correction	-0.014903016	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License