diethofencarb_CONF17_gas

Title:	diethofencarb_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397142
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
diethofencarb_CONF17_gas
O	-3.767811	-0.774741	0.217761
O	2.389916	1.703221	-0.277469
O	3.901096	-0.374288	-0.283565
O	-2.464476	1.054373	0.008282
N	-1.595624	-1.063975	0.111674
C	-0.212656	-0.862286	0.016748
C	1.749813	0.527469	-0.174751
C	-4.963954	0.019353	0.219106
C	2.578334	-0.611361	-0.162381
C	0.373329	0.401770	-0.086585
C	0.600269	-1.982554	0.032390
C	1.982366	-1.853445	-0.056137
C	-6.015557	-0.801268	0.938124
C	-5.372603	0.367005	-1.200351
C	-2.593380	-0.140975	0.101455
C	1.632951	2.893271	-0.314907
C	4.815626	-1.423491	-0.067967
C	2.592829	4.050664	-0.462732
C	4.970225	-1.788800	1.397561
H	-4.776718	0.940438	0.776629
H	-0.256007	1.275981	-0.094685
H	0.171470	-2.974210	0.114258
H	2.578794	-2.755362	-0.042908
H	-1.889378	-2.023138	0.195559
H	-6.222921	-1.734136	0.412214
H	-6.946764	-0.237937	0.996634
H	-5.707097	-1.041858	1.955327
H	-4.613326	0.965374	-1.701159
H	-5.553215	-0.534122	-1.788297
H	-6.295350	0.948017	-1.188813
H	1.041352	3.002608	0.602223
H	0.927083	2.874891	-1.153990
H	5.764579	-1.052668	-0.456690
H	4.558578	-2.306096	-0.666342
H	3.170433	3.968687	-1.382741
H	2.038092	4.988139	-0.493954
H	3.287824	4.097168	0.374952
H	5.280446	-0.921773	1.979863
H	4.047150	-2.171238	1.832198
H	5.734196	-2.559351	1.508009

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.339580
O1	C8	1.435739
O2	C7	1.342638
O2	C16	1.410892
O3	C9	1.349292
O3	C17	1.408430
O4	C15	1.205883
N5	H24	1.006639
N5	C6	1.400818
N5	C15	1.359246
C6	C11	1.384230
C6	C10	1.397102
C7	C9	1.408380
C7	C10	1.385020
C8	H20	1.092834
C8	C14	1.517470
C8	C13	1.515346
C9	C12	1.381752
C10	H21	1.077207
C11	H22	1.083491
C11	C12	1.390934
C12	H23	1.081367
C13	H26	1.089914
C13	H27	1.089832
C13	H25	1.090790
C14	H28	1.088740
C14	H30	1.090491
C14	H29	1.091023
C16	H32	1.096653
C16	C18	1.510886
C16	H31	1.096846
C17	H33	1.090471
C17	H34	1.096867
C17	C19	1.518263
C18	H35	1.089387
C18	H36	1.089756
C18	H37	1.089447
C19	H38	1.089518
C19	H39	1.089603
C19	H40	1.090688

Total SCF energy

	Value	Units
Total Energy	-901.90045782	Eh
Nuclear Repulsion	1451.38611519	Eh
Electronic Energy	-2353.28657302	Eh
One Electron Energy	-4110.25710187	Eh
Two Electron Energy	1756.97052885	Eh
Potential Energy	-1799.89252833	Eh
Kinetic Energy	897.99207051	Eh
Virial Ratio	2.00435236
Dispersion correction	-0.015102639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48483	3.09724	-0.38759
y	2.66134	-3.41900	-0.75766
z	1.65262	-1.45573	0.19689
μ [Debye]			2.22031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.90045782	Eh
Final Single Point Energy	-901.91556046
Nuclear Repulsion	1451.38611519	Eh
Dispersion correction	-0.015102639	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License