Ethoprophos_CONF245_gas

Title:	Ethoprophos_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384031
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_CONF245_gas
S	1.841992	-0.909773	0.440674
S	-0.571694	1.298780	0.930492
P	-0.090534	-0.415806	-0.159110
O	-0.932709	-1.569648	0.571728
O	-0.277368	-0.277599	-1.621575
C	2.804138	0.062696	-0.778073
C	-1.584643	2.231266	-0.279877
C	2.787608	1.569055	-0.580491
C	-3.082505	2.011836	-0.157240
C	3.261176	2.022913	0.788896
C	-3.538098	0.600030	-0.484633
C	-1.375137	-2.726010	-0.157536
C	-0.261332	-3.706225	-0.451027
H	2.452833	-0.208939	-1.772462
H	3.818183	-0.326860	-0.668228
H	-1.225110	1.990468	-1.279925
H	-1.333880	3.274321	-0.083518
H	3.430886	1.994820	-1.356419
H	1.785946	1.955028	-0.776099
H	-3.411784	2.287353	0.847097
H	-3.562514	2.718550	-0.841347
H	3.300233	3.110330	0.844170
H	4.259886	1.644026	1.011106
H	2.590185	1.676885	1.573609
H	-3.170654	0.279952	-1.460099
H	-4.626147	0.539987	-0.498465
H	-3.182662	-0.111255	0.260198
H	-1.864967	-2.411546	-1.081322
H	-2.130305	-3.182154	0.482239
H	0.263447	-3.999115	0.457491
H	-0.685672	-4.604777	-0.900474
H	0.466704	-3.297186	-1.150165

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	1.832148
S1	P3	2.082883
S2	C7	1.833191
S2	P3	2.087715
P3	O5	1.480815
P3	O4	1.604598
O4	C12	1.436921
C6	C8	1.519352
C6	H14	1.089041
C6	H15	1.091837
C7	C9	1.518809
C7	H16	1.089653
C7	H17	1.090597
C8	C10	1.518379
C8	H18	1.094142
C8	H19	1.091130
C9	C11	1.519193
C9	H20	1.092258
C9	H21	1.094466
C10	H22	1.089521
C10	H24	1.088916
C10	H23	1.091034
C11	H26	1.089792
C11	H25	1.090412
C11	H27	1.089511
C12	H29	1.089797
C12	H28	1.091880
C12	C13	1.512455
C13	H30	1.089304
C13	H32	1.089102
C13	H31	1.090625

Total SCF energy

	Value	Units
Total Energy	-1604.66984943	Eh
Nuclear Repulsion	1315.70907904	Eh
Electronic Energy	-2920.37892846	Eh
One Electron Energy	-4825.18218505	Eh
Two Electron Energy	1904.80325659	Eh
Potential Energy	-3205.02924462	Eh
Kinetic Energy	1600.35939520	Eh
Virial Ratio	2.00269343
Dispersion correction	-0.015232905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89215	2.80877	-0.08338
y	3.58222	-3.51671	0.06551
z	-5.25255	5.10801	-0.14454
μ [Debye]			0.45566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.66984943	Eh
Final Single Point Energy	-1604.68508233
Nuclear Repulsion	1315.70907904	Eh
Dispersion correction	-0.015232905	Eh

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