Ethoprophos_CONF345_gas

Title:	Ethoprophos_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384028
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_CONF345_gas
S	1.325939	0.260689	1.399093
S	-1.012020	0.976216	-0.923682
P	0.273064	-0.508091	-0.223867
O	-0.595424	-1.577943	0.598319
O	1.053750	-1.005665	-1.374057
C	2.445622	1.382187	0.483414
C	-1.927443	1.491038	0.573210
C	3.691296	0.678418	-0.028748
C	-3.141609	0.638855	0.904024
C	4.627604	1.646918	-0.737976
C	-4.186724	0.599809	-0.198982
C	-0.970510	-2.824357	-0.010262
C	-2.034241	-2.666721	-1.074344
H	2.701697	2.168052	1.195735
H	1.885544	1.858786	-0.324048
H	-2.227864	2.519331	0.362401
H	-1.223532	1.529849	1.406483
H	4.207269	0.207329	0.810433
H	3.397849	-0.122587	-0.706781
H	-2.820419	-0.370863	1.159321
H	-3.585729	1.053430	1.813679
H	5.519395	1.132143	-1.094475
H	4.954941	2.450786	-0.076698
H	4.146500	2.103651	-1.603662
H	-4.554085	1.599919	-0.435434
H	-5.044731	-0.002955	0.098248
H	-3.782437	0.172825	-1.117115
H	-1.335029	-3.436520	0.813500
H	-0.084789	-3.310783	-0.422600
H	-2.923417	-2.170281	-0.685985
H	-1.668108	-2.101477	-1.930681
H	-2.331722	-3.653228	-1.432287

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	2.081722
S1	C6	1.830278
S2	C7	1.828586
S2	P3	2.084310
P3	O4	1.604632
P3	O5	1.476478
O4	C12	1.436874
C6	C8	1.519640
C6	H15	1.092167
C6	H14	1.091128
C7	C9	1.519820
C7	H17	1.091486
C7	H16	1.091824
C8	C10	1.522389
C8	H18	1.091960
C8	H19	1.089701
C9	C11	1.520004
C9	H21	1.093886
C9	H20	1.089894
C10	H22	1.089668
C10	H24	1.090632
C10	H23	1.091165
C11	H25	1.091368
C11	H26	1.089884
C11	H27	1.090290
C12	H29	1.091391
C12	H28	1.089129
C12	C13	1.512826
C13	H30	1.089913
C13	H31	1.089434
C13	H32	1.090786

Total SCF energy

	Value	Units
Total Energy	-1604.67161778	Eh
Nuclear Repulsion	1296.83197956	Eh
Electronic Energy	-2901.50359735	Eh
One Electron Energy	-4787.18008483	Eh
Two Electron Energy	1885.67648749	Eh
Potential Energy	-3205.03003864	Eh
Kinetic Energy	1600.35842085	Eh
Virial Ratio	2.00269514
Dispersion correction	-0.014623658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.93495	4.23581	-0.69915
y	2.21458	-1.95323	0.26135
z	-1.34710	2.06074	0.71364
μ [Debye]			2.62483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67161778	Eh
Final Single Point Energy	-1604.68624144
Nuclear Repulsion	1296.83197956	Eh
Dispersion correction	-0.014623658	Eh

Report data

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