Ethoprophos_CONF382_water

Title:	Ethoprophos_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383844
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_CONF382_water
S	2.091836	-0.829193	0.444600
S	-0.480028	1.181480	1.007430
P	0.126097	-0.457967	-0.109347
O	-0.645623	-1.670911	0.596613
O	-0.082048	-0.306962	-1.576104
C	2.992095	0.151672	-0.818955
C	-1.862635	1.792717	-0.028352
C	2.861396	1.657566	-0.686865
C	-3.089584	0.900586	-0.043744
C	3.339646	2.207716	0.644199
C	-4.223060	1.558444	-0.817276
C	-0.611667	-2.993045	0.004936
C	-1.779245	-3.209451	-0.925103
H	2.675088	-0.194445	-1.801155
H	4.030200	-0.157724	-0.686267
H	-1.484715	1.981769	-1.032729
H	-2.097659	2.762826	0.413881
H	3.454323	2.089200	-1.497884
H	1.830048	1.963800	-0.873753
H	-2.849235	-0.061521	-0.500759
H	-3.405367	0.694703	0.980582
H	4.373602	1.919350	0.841703
H	2.729330	1.847265	1.472726
H	3.292240	3.296666	0.652215
H	-3.936952	1.755267	-1.851651
H	-4.513111	2.508465	-0.366101
H	-5.104412	0.917368	-0.835063
H	-0.648201	-3.683756	0.845602
H	0.337825	-3.155615	-0.510920
H	-1.733937	-2.555422	-1.794925
H	-1.759893	-4.239530	-1.282378
H	-2.730038	-3.051230	-0.416393

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	P3	2.075764
S1	C6	1.835520
S2	P3	2.074214
S2	C7	1.832500
P3	O5	1.489128
P3	O4	1.601613
O4	C12	1.448887
C6	H15	1.091327
C6	H14	1.088580
C6	C8	1.517316
C7	C9	1.517082
C7	H17	1.091750
C7	H16	1.089650
C8	C10	1.517603
C8	H18	1.093445
C8	H19	1.091964
C9	C11	1.521807
C9	H21	1.091490
C9	H20	1.091916
C10	H24	1.090011
C10	H22	1.091434
C10	H23	1.090352
C11	H26	1.090976
C11	H25	1.091114
C11	H27	1.089989
C12	H29	1.092736
C12	H28	1.088639
C12	C13	1.508324
C13	H32	1.089875
C13	H31	1.090451
C13	H30	1.089219

Solvation input


CPCM Dielectric	-0.02267343Eh
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	-1604.68166532	Eh
Nuclear Repulsion	1296.77455651	Eh
Electronic Energy	-2901.45622183	Eh
One Electron Energy	-4788.06844359	Eh
Two Electron Energy	1886.61222176	Eh
Potential Energy	-3205.01011764	Eh
Kinetic Energy	1600.32845232	Eh
Virial Ratio	2.00272020
Dispersion correction	-0.014200994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.79122	7.78132	-0.00990
y	5.07224	-5.10874	-0.03650
z	-6.79277	6.83933	0.04656
μ [Debye]			0.15248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68166532	Eh
Final Single Point Energy	-1604.69586631
CPCM Dielectric	-0.02267343	Eh
Nuclear Repulsion	1296.77455651	Eh
Dispersion correction	-0.014200994	Eh

Report data

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