benomyl_CONF64_gas

Title:	benomyl_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251938
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF64_gas
O	-0.451893	-2.462766	0.391282
O	2.325372	3.077855	0.394455
O	0.246551	3.748836	-0.081954
N	-0.809943	-0.225368	0.173647
N	1.289946	-1.058760	0.763926
N	-1.555079	1.803928	-0.198710
N	0.772984	1.523264	0.286880
C	2.985490	-2.542426	-0.272333
C	2.270210	-2.094536	0.996609
C	-2.184862	-0.330304	-0.086792
C	4.038773	-3.607048	0.004906
C	-2.642788	0.965949	-0.318006
C	-0.444411	1.102977	0.097351
C	0.028108	-1.354815	0.447497
C	-3.061847	-1.402070	-0.135603
C	-3.965041	1.245884	-0.602100
C	4.782733	-4.036908	-1.250780
C	-4.392862	-1.123943	-0.420829
C	-4.841450	0.172301	-0.650631
C	1.032768	2.854487	0.176429
C	2.762557	4.422495	0.309339
H	3.453733	-1.675295	-0.748914
H	2.247414	-2.927541	-0.981366
H	2.994246	-1.701249	1.713497
H	1.783330	-2.945396	1.474119
H	4.755354	-3.230386	0.741678
H	3.562434	-4.477823	0.465147
H	1.577016	-0.082728	0.706274
H	-2.730664	-2.411585	0.037599
H	-4.301318	2.258646	-0.778007
H	4.098528	-4.445509	-1.995670
H	5.301999	-3.194430	-1.710322
H	5.526964	-4.802710	-1.032250
H	-5.096251	-1.944092	-0.464700
H	-5.885684	0.348015	-0.869672
H	2.594861	4.843845	-0.682683
H	2.268523	5.059650	1.043969
H	3.830019	4.401280	0.513575
H	-1.504771	2.808482	-0.303675

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	C14	1.208767
O2	C21	1.416486
O2	C20	1.329757
O3	C20	1.218507
N4	C14	1.432820
N4	C10	1.403297
N4	C13	1.379832
N5	C9	1.444954
N5	C14	1.334171
N5	H28	1.019005
N6	C12	1.378242
N6	C13	1.346316
N6	H39	1.011275
N7	C20	1.360824
N7	C13	1.301773
C8	C9	1.523957
C8	C11	1.523052
C8	H22	1.094668
C8	H23	1.093525
C9	H24	1.092168
C9	H25	1.090427
C10	C12	1.394069
C10	C15	1.385701
C11	C17	1.521514
C11	H26	1.094621
C11	H27	1.094061
C12	C16	1.381096
C15	C18	1.389356
C15	H29	1.076476
C16	C19	1.386733
C16	H30	1.081532
C17	H32	1.091139
C17	H31	1.090849
C17	H33	1.089994
C18	C19	1.390787
C18	H34	1.081353
C19	H35	1.081332
C21	H36	1.090764
C21	H37	1.090742
C21	H38	1.087032

Total SCF energy

	Value	Units
Total Energy	-989.18700036	Eh
Nuclear Repulsion	1670.77221356	Eh
Electronic Energy	-2659.95921392	Eh
One Electron Energy	-4663.95012246	Eh
Two Electron Energy	2003.99090854	Eh
Potential Energy	-1974.25775197	Eh
Kinetic Energy	985.07075162	Eh
Virial Ratio	2.00417863
Dispersion correction	-0.015261621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.36583	-22.24538	0.12046
y	-14.06977	14.68284	0.61308
z	-2.80950	2.75292	-0.05658
μ [Debye]			1.59461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18700036	Eh
Final Single Point Energy	-989.20226198
Nuclear Repulsion	1670.77221356	Eh
Dispersion correction	-0.015261621	Eh

Report data

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