Ethoprophos_CONF1038_gas

Title:	Ethoprophos_CONF1038_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384046
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_CONF1038_gas
S	2.089633	-0.723607	-0.207111
S	-0.884099	0.096735	1.189778
P	0.034803	-0.800113	-0.473709
O	-0.104418	-2.374850	-0.216120
O	-0.502794	-0.255176	-1.739878
C	2.390656	0.993380	-0.761154
C	-2.133738	1.147843	0.366733
C	2.323128	2.015227	0.361350
C	-1.580066	2.465695	-0.145940
C	2.554865	3.426655	-0.159426
C	-2.665539	3.306528	-0.804248
C	-1.395018	-2.994687	-0.248498
C	-1.210943	-4.479774	-0.053103
H	1.694729	1.222756	-1.569627
H	3.387614	0.969663	-1.204900
H	-2.890747	1.317494	1.135443
H	-2.603362	0.581110	-0.435698
H	1.352687	1.954236	0.855875
H	3.067765	1.765545	1.120284
H	-1.126646	3.016146	0.681726
H	-0.787729	2.263000	-0.867450
H	1.784566	3.715495	-0.876224
H	3.520566	3.518572	-0.659064
H	2.536069	4.151928	0.653451
H	-3.092559	2.792885	-1.666381
H	-2.264388	4.257140	-1.154876
H	-3.479114	3.528729	-0.111853
H	-1.879125	-2.788045	-1.206458
H	-2.020716	-2.572579	0.543968
H	-0.601757	-4.910532	-0.847023
H	-0.736941	-4.698429	0.903097
H	-2.182420	-4.973786	-0.068379

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	1.829104
S1	P3	2.073464
S2	C7	1.828614
S2	P3	2.101406
P3	O4	1.601728
P3	O5	1.479578
O4	C12	1.432094
C6	H14	1.091126
C6	H15	1.091512
C6	C8	1.519456
C7	H16	1.092135
C7	H17	1.088866
C7	C9	1.518592
C8	H18	1.090885
C8	H19	1.092157
C8	C10	1.522182
C9	C11	1.522702
C9	H20	1.092528
C9	H21	1.090624
C10	H23	1.091176
C10	H22	1.091141
C10	H24	1.089561
C11	H27	1.091187
C11	H26	1.089736
C11	H25	1.090618
C12	C13	1.509154
C12	H28	1.093045
C12	H29	1.094384
C13	H31	1.089406
C13	H32	1.089977
C13	H30	1.089481

Total SCF energy

	Value	Units
Total Energy	-1604.67219157	Eh
Nuclear Repulsion	1283.92124792	Eh
Electronic Energy	-2888.59343949	Eh
One Electron Energy	-4761.34174266	Eh
Two Electron Energy	1872.74830317	Eh
Potential Energy	-3205.02507533	Eh
Kinetic Energy	1600.35288376	Eh
Virial Ratio	2.00269897
Dispersion correction	-0.014093010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.21645	5.80248	-0.41396
y	14.94732	-14.63009	0.31723
z	-1.55854	1.98671	0.42816
μ [Debye]			1.71515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67219157	Eh
Final Single Point Energy	-1604.68628458
Nuclear Repulsion	1283.92124792	Eh
Dispersion correction	-0.014093010	Eh

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