Ethoprophos_CONF843_gas

Title:	Ethoprophos_CONF843_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383982
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_CONF843_gas
S	1.348976	1.058856	1.005281
S	-1.841874	0.371896	1.076137
P	-0.081712	-0.141281	0.094978
O	0.177847	-1.597671	0.716252
O	-0.093287	-0.051229	-1.382976
C	2.624160	1.053702	-0.305915
C	-2.208865	1.954321	0.227323
C	3.418515	-0.238293	-0.383512
C	-2.929623	1.799618	-1.100721
C	4.503378	-0.158498	-1.448648
C	-4.297345	1.148109	-0.980333
C	-0.488256	-2.732896	0.140416
C	0.343282	-3.363647	-0.952597
H	3.273124	1.894989	-0.054135
H	2.140731	1.284335	-1.254917
H	-1.273192	2.504842	0.117221
H	-2.819410	2.508725	0.942574
H	3.858312	-0.454019	0.592121
H	2.745302	-1.067405	-0.608907
H	-3.037918	2.802365	-1.525458
H	-2.298146	1.239989	-1.790877
H	5.067988	-1.089018	-1.502771
H	5.212520	0.643936	-1.239447
H	4.076452	0.024603	-2.435563
H	-4.220849	0.132784	-0.590807
H	-4.788236	1.092129	-1.951504
H	-4.951635	1.711785	-0.312672
H	-1.476181	-2.451935	-0.236754
H	-0.642508	-3.427031	0.966453
H	-0.146329	-4.270579	-1.309231
H	0.461202	-2.687142	-1.797190
H	1.330652	-3.639949	-0.582998

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	2.077462
S1	C6	1.829031
S2	P3	2.079470
S2	C7	1.832822
P3	O4	1.604501
P3	O5	1.480740
O4	C12	1.436668
C6	C8	1.518642
C6	H14	1.091930
C6	H15	1.089725
C7	H16	1.091183
C7	H17	1.091656
C7	C9	1.518923
C8	C10	1.522435
C8	H19	1.091533
C8	H18	1.091705
C9	C11	1.519744
C9	H21	1.090075
C9	H20	1.094363
C10	H23	1.091122
C10	H24	1.090776
C10	H22	1.089762
C11	H27	1.091603
C11	H26	1.089624
C11	H25	1.090168
C12	H28	1.094163
C12	H29	1.089933
C12	C13	1.511284
C13	H31	1.088532
C13	H32	1.089883
C13	H30	1.090611

Total SCF energy

	Value	Units
Total Energy	-1604.67355118	Eh
Nuclear Repulsion	1287.28916078	Eh
Electronic Energy	-2891.96271196	Eh
One Electron Energy	-4768.23249054	Eh
Two Electron Energy	1876.26977858	Eh
Potential Energy	-3205.02772379	Eh
Kinetic Energy	1600.35417261	Eh
Virial Ratio	2.00269901
Dispersion correction	-0.013577958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64425	-2.54107	0.10318
y	-3.36098	3.27176	-0.08921
z	-12.89498	12.81026	-0.08473
μ [Debye]			0.40814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67355118	Eh
Final Single Point Energy	-1604.68712914
Nuclear Repulsion	1287.28916078	Eh
Dispersion correction	-0.013577958	Eh

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