Ethoprophos_CONF578_gas

Title:	Ethoprophos_CONF578_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384011
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF578_gas
S	0.941317	0.911579	1.269482
S	-2.153039	-0.213408	0.700912
P	-0.171299	-0.353340	0.048394
O	0.258863	-1.792849	0.616244
O	0.006275	-0.126402	-1.404606
C	2.322044	1.277883	0.126579
C	-2.954334	0.651113	-0.703445
C	3.318283	0.143663	-0.034677
C	-3.119295	2.148132	-0.508862
C	4.478689	0.552540	-0.932360
C	-1.812225	2.922358	-0.493347
C	-0.241540	-2.983322	-0.009422
C	0.691813	-3.471215	-1.094337
H	2.799751	2.155383	0.567223
H	1.901417	1.580944	-0.831771
H	-3.926762	0.165739	-0.792862
H	-2.389655	0.423533	-1.606997
H	3.686615	-0.159083	0.947357
H	2.815415	-0.726546	-0.459869
H	-3.747544	2.506052	-1.330684
H	-3.680901	2.339442	0.408447
H	5.018555	1.408501	-0.524198
H	4.131626	0.824963	-1.929790
H	5.193122	-0.262525	-1.043962
H	-1.199977	2.659768	0.369136
H	-1.999903	3.995000	-0.447416
H	-1.222752	2.722861	-1.389172
H	-1.247767	-2.814779	-0.404833
H	-0.329840	-3.718106	0.790946
H	0.767311	-2.747058	-1.903975
H	1.690210	-3.659605	-0.700419
H	0.314587	-4.406293	-1.509572

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	1.829430
S1	P3	2.080623
S2	C7	1.833491
S2	P3	2.091089
P3	O4	1.606138
P3	O5	1.481298
O4	C12	1.434952
C6	C8	1.518206
C6	H14	1.091960
C6	H15	1.089591
C7	C9	1.518598
C7	H17	1.089523
C7	H16	1.090504
C8	C10	1.523009
C8	H19	1.091297
C8	H18	1.091657
C9	C11	1.519243
C9	H20	1.094621
C9	H21	1.092454
C10	H22	1.091202
C10	H23	1.090657
C10	H24	1.089587
C11	H26	1.089905
C11	H25	1.089806
C11	H27	1.090770
C12	H29	1.090089
C12	H28	1.094189
C12	C13	1.512028
C13	H30	1.088860
C13	H32	1.090454
C13	H31	1.089706

Total SCF energy

	Value	Units
Total Energy	-1604.67159638	Eh
Nuclear Repulsion	1296.35093776	Eh
Electronic Energy	-2901.02253414	Eh
One Electron Energy	-4786.43760463	Eh
Two Electron Energy	1885.41507049	Eh
Potential Energy	-3205.02163780	Eh
Kinetic Energy	1600.35004141	Eh
Virial Ratio	2.00270038
Dispersion correction	-0.014221694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.16847	-8.19641	-0.02793
y	2.55705	-2.77507	-0.21802
z	-10.91941	10.72293	-0.19647
μ [Debye]			0.74935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67159638	Eh
Final Single Point Energy	-1604.68581808
Nuclear Repulsion	1296.35093776	Eh
Dispersion correction	-0.014221694	Eh

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