Ethoprophos_CONF895_gas

Title:	Ethoprophos_CONF895_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383973
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_CONF895_gas
S	1.636955	-0.381710	1.136612
S	-1.057948	1.404657	0.916773
P	-0.100549	-0.205604	0.008707
O	-0.880118	-1.514995	0.513020
O	0.042919	-0.062858	-1.457369
C	2.556097	1.098416	0.564125
C	-1.964905	2.149117	-0.490464
C	3.764049	0.746877	-0.291485
C	-3.411407	1.700434	-0.610581
C	3.426348	0.055685	-1.602372
C	-3.581225	0.221810	-0.917306
C	-0.917085	-2.697899	-0.300149
C	0.413564	-3.415343	-0.358995
H	2.859683	1.628643	1.466883
H	1.868479	1.754101	0.026760
H	-1.403012	1.944090	-1.401544
H	-1.910117	3.222781	-0.306520
H	4.294972	1.682282	-0.493249
H	4.452757	0.129469	0.290700
H	-3.951806	1.956738	0.303564
H	-3.863689	2.295698	-1.409907
H	2.948529	-0.908410	-1.432090
H	4.330272	-0.118975	-2.185591
H	2.742005	0.650893	-2.206247
H	-4.627648	-0.014815	-1.108665
H	-3.254504	-0.395775	-0.081282
H	-3.005339	-0.069032	-1.797154
H	-1.263946	-2.444795	-1.303945
H	-1.673354	-3.328195	0.166470
H	0.290189	-4.358515	-0.892343
H	1.165486	-2.831708	-0.889312
H	0.791552	-3.638995	0.638175

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	1.833940
S1	P3	2.078967
S2	C7	1.832241
S2	P3	2.081859
P3	O5	1.479979
P3	O4	1.605168
O4	C12	1.435922
C6	H15	1.091560
C6	H14	1.090081
C6	C8	1.521445
C7	H17	1.090684
C7	C9	1.519247
C7	H16	1.089875
C8	C10	1.519939
C8	H18	1.094336
C8	H19	1.092909
C9	C11	1.519621
C9	H21	1.094450
C9	H20	1.092421
C10	H24	1.089616
C10	H22	1.089397
C10	H23	1.089830
C11	H26	1.089538
C11	H25	1.089776
C11	H27	1.091039
C12	H28	1.091779
C12	H29	1.089472
C12	C13	1.512883
C13	H31	1.089611
C13	H32	1.089607
C13	H30	1.090530

Total SCF energy

	Value	Units
Total Energy	-1604.66994999	Eh
Nuclear Repulsion	1310.58594183	Eh
Electronic Energy	-2915.25589182	Eh
One Electron Energy	-4814.94306665	Eh
Two Electron Energy	1899.68717483	Eh
Potential Energy	-3205.02115412	Eh
Kinetic Energy	1600.35120413	Eh
Virial Ratio	2.00269862
Dispersion correction	-0.015043139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36432	-0.43306	-0.06874
y	-2.30239	2.38353	0.08115
z	-11.22918	11.14984	-0.07935
μ [Debye]			0.33727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.66994999	Eh
Final Single Point Energy	-1604.68499313
Nuclear Repulsion	1310.58594183	Eh
Dispersion correction	-0.015043139	Eh

Report data

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