Ethoprophos_CONF875_gas

Title:	Ethoprophos_CONF875_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383978
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_CONF875_gas
S	1.717846	-0.452546	0.384560
S	-0.901760	1.455406	0.679403
P	-0.247493	-0.281016	-0.271589
O	-0.930913	-1.480592	0.546405
O	-0.458454	-0.284621	-1.736964
C	2.460719	0.889885	-0.615541
C	-2.065839	2.143035	-0.555596
C	3.970469	0.904366	-0.426443
C	-3.519834	1.782468	-0.304181
C	4.417158	1.224209	0.992186
C	-3.823340	0.298368	-0.425076
C	-1.211284	-2.737690	-0.087057
C	0.029283	-3.580033	-0.284526
H	2.019317	1.837335	-0.301645
H	2.202802	0.717634	-1.659621
H	-1.736462	1.825717	-1.544923
H	-1.920167	3.222091	-0.492044
H	4.388155	-0.052413	-0.748342
H	4.369986	1.655951	-1.112522
H	-3.821082	2.146010	0.680974
H	-4.117227	2.340462	-1.031709
H	5.503554	1.285001	1.052168
H	4.092353	0.464396	1.703354
H	4.012671	2.180266	1.327121
H	-3.340237	-0.269825	0.369157
H	-3.480565	-0.099535	-1.381206
H	-4.895167	0.116390	-0.350637
H	-1.719874	-2.567574	-1.037882
H	-1.912082	-3.234820	0.582916
H	0.567925	-3.720577	0.652107
H	-0.256860	-4.563342	-0.659177
H	0.710156	-3.133793	-1.008498

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	2.079065
S1	C6	1.831443
S2	C7	1.831157
S2	P3	2.085093
P3	O5	1.480487
P3	O4	1.604730
O4	C12	1.435332
C6	H15	1.089172
C6	H14	1.091342
C6	C8	1.521615
C7	H17	1.090698
C7	H16	1.089930
C7	C9	1.518986
C8	H19	1.093251
C8	C10	1.521295
C8	H18	1.092477
C9	C11	1.519633
C9	H20	1.092448
C9	H21	1.094318
C10	H22	1.089748
C10	H24	1.090796
C10	H23	1.090217
C11	H27	1.089711
C11	H26	1.090874
C11	H25	1.089513
C12	H29	1.089550
C12	H28	1.091637
C12	C13	1.512462
C13	H31	1.090476
C13	H32	1.089428
C13	H30	1.089573

Total SCF energy

	Value	Units
Total Energy	-1604.67090882	Eh
Nuclear Repulsion	1289.68816651	Eh
Electronic Energy	-2894.35907533	Eh
One Electron Energy	-4773.08894244	Eh
Two Electron Energy	1878.72986711	Eh
Potential Energy	-3205.01927306	Eh
Kinetic Energy	1600.34836424	Eh
Virial Ratio	2.00270100
Dispersion correction	-0.013721017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80062	-0.77292	0.02770
y	-0.11465	0.22020	0.10555
z	-3.14512	3.14248	-0.00264
μ [Debye]			0.27746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67090882	Eh
Final Single Point Energy	-1604.68462984
Nuclear Repulsion	1289.68816651	Eh
Dispersion correction	-0.013721017	Eh

Report data

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