diethofencarb_CONF100_gas

Title:	diethofencarb_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397144
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_CONF100_gas
O	-2.850025	0.007503	0.099066
O	1.730422	1.608997	-0.056217
O	3.608676	-0.148591	0.022432
O	-3.914951	-1.974673	0.123819
N	-1.665692	-1.903362	0.094191
C	-0.352396	-1.411585	0.081625
C	1.321609	0.329922	0.001006
C	-4.091392	0.731532	0.093096
C	2.350228	-0.629194	0.047392
C	-0.007580	-0.057896	0.014268
C	0.663226	-2.352279	0.131998
C	1.998066	-1.963327	0.113375
C	-4.651036	0.807057	-1.315295
C	-3.778465	2.098674	0.668546
C	-2.899676	-1.322911	0.105350
C	0.767452	2.636395	-0.107586
C	4.676386	-1.063789	0.079767
C	1.498495	3.958464	-0.160844
C	5.968570	-0.279996	0.044068
H	-4.804015	0.215814	0.740893
H	-0.779171	0.689970	-0.027573
H	0.429519	-3.408755	0.186724
H	2.754738	-2.734464	0.153054
H	-1.734883	-2.907913	0.109127
H	-4.880177	-0.182191	-1.707786
H	-3.949059	1.299017	-1.990406
H	-5.576265	1.384154	-1.315996
H	-3.071693	2.643630	0.040126
H	-4.690691	2.691344	0.732572
H	-3.358960	2.021948	1.671595
H	0.113931	2.598605	0.773178
H	0.127002	2.520969	-0.991146
H	4.633593	-1.762089	-0.766205
H	4.622560	-1.663667	0.997581
H	2.120917	4.100569	0.721781
H	2.134857	4.021865	-1.042658
H	0.780199	4.776894	-0.203007
H	6.050019	0.303415	-0.872279
H	6.039189	0.401057	0.891301
H	6.817276	-0.962124	0.086984

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	C8	1.437096
O1	C15	1.331355
O2	C16	1.409077
O2	C7	1.344037
O3	C17	1.407437
O3	C9	1.347328
O4	C15	1.206614
N5	C6	1.402408
N5	C15	1.363732
N5	H24	1.007042
C6	C10	1.398538
C6	C11	1.385255
C7	C9	1.407165
C7	C10	1.384674
C8	C14	1.515963
C8	C13	1.517389
C8	H20	1.092446
C9	C12	1.381406
C10	H21	1.075364
C11	H22	1.083400
C11	C12	1.390478
C12	H23	1.081101
C13	H26	1.091133
C13	H27	1.090454
C13	H25	1.088653
C14	H28	1.091520
C14	H30	1.089944
C14	H29	1.089731
C16	C18	1.511664
C16	H32	1.097350
C16	H31	1.097389
C17	C19	1.511736
C17	H33	1.097781
C17	H34	1.097786
C18	H36	1.089299
C18	H37	1.089750
C18	H35	1.089325
C19	H40	1.089698
C19	H39	1.089323
C19	H38	1.089355

Total SCF energy

	Value	Units
Total Energy	-901.89810060	Eh
Nuclear Repulsion	1477.10143840	Eh
Electronic Energy	-2378.99953900	Eh
One Electron Energy	-4161.21166305	Eh
Two Electron Energy	1782.21212405	Eh
Potential Energy	-1799.88726112	Eh
Kinetic Energy	897.98916052	Eh
Virial Ratio	2.00435299
Dispersion correction	-0.015897001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.56934	-3.01776	0.55158
y	15.09727	-14.46032	0.63695
z	-1.70249	1.67579	-0.02670
μ [Debye]			2.14274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.8981006	Eh
Final Single Point Energy	-901.9139976
Nuclear Repulsion	1477.1014384	Eh
Dispersion correction	-0.015897001	Eh

Report data

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