benomyl_CONF8_gas

Title:	benomyl_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251922
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF8_gas
O	-0.330063	-2.536492	0.687255
O	2.462233	2.979383	0.114260
O	0.351632	3.628480	-0.232676
N	-0.678871	-0.323257	0.303848
N	1.461599	-1.138876	0.748279
N	-1.447654	1.686751	-0.121846
N	0.909071	1.423131	0.205088
C	3.517005	-2.237086	-0.069326
C	2.469008	-2.134994	1.034840
C	-2.069889	-0.435199	0.150121
C	2.971825	-2.635649	-1.436719
C	-2.541669	0.848804	-0.118095
C	-0.319016	0.997669	0.129059
C	0.171107	-1.439469	0.595776
C	-2.950075	-1.503506	0.217914
C	-3.879993	1.120353	-0.324394
C	2.320614	-4.011910	-1.467093
C	-4.297169	-1.234139	0.010330
C	-4.759248	0.050349	-0.255675
C	1.157507	2.746410	0.007015
C	2.885943	4.318799	-0.067491
H	4.267974	-2.965453	0.252473
H	4.042461	-1.280822	-0.152955
H	2.960863	-1.874222	1.975833
H	1.975759	-3.091367	1.195945
H	2.258854	-1.881828	-1.780958
H	3.797283	-2.610182	-2.152616
H	1.736451	-0.164363	0.625251
H	-2.610190	-2.504142	0.422030
H	-4.225667	2.124283	-0.530176
H	3.005061	-4.780934	-1.102979
H	1.418365	-4.052070	-0.857059
H	2.034666	-4.284934	-2.483024
H	-5.002604	-2.052303	0.058262
H	-5.815927	0.219367	-0.411062
H	2.454097	4.987812	0.677846
H	3.966897	4.306832	0.045504
H	2.632218	4.696254	-1.058871
H	-1.403906	2.684016	-0.284403

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	1.209545
O2	C21	1.416545
O2	C20	1.329695
O3	C20	1.218579
N4	C14	1.433044
N4	C10	1.403957
N4	C13	1.380178
N5	C9	1.445421
N5	C14	1.333785
N5	H28	1.019978
N6	C12	1.378056
N6	C13	1.345961
N6	H39	1.011373
N7	C20	1.360890
N7	C13	1.301920
C8	C9	1.525747
C8	C11	1.525070
C8	H22	1.094544
C8	H23	1.094321
C9	H24	1.093339
C9	H25	1.088071
C10	C12	1.393980
C10	C15	1.385858
C11	C17	1.522857
C11	H26	1.093195
C11	H27	1.092949
C12	C16	1.381090
C15	C18	1.389357
C15	H29	1.076317
C16	C19	1.386622
C16	H30	1.081532
C17	H31	1.091991
C17	H33	1.090149
C17	H32	1.089866
C18	C19	1.390750
C18	H34	1.081355
C19	H35	1.081334
C21	H38	1.090726
C21	H36	1.090686
C21	H37	1.086910

Total SCF energy

	Value	Units
Total Energy	-989.18589943	Eh
Nuclear Repulsion	1707.28671142	Eh
Electronic Energy	-2696.47261084	Eh
One Electron Energy	-4737.01022769	Eh
Two Electron Energy	2040.53761684	Eh
Potential Energy	-1974.25410673	Eh
Kinetic Energy	985.06820731	Eh
Virial Ratio	2.00418011
Dispersion correction	-0.016630772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63360	-16.54027	0.09333
y	-12.20241	12.87133	0.66892
z	-5.21745	5.09048	-0.12698
μ [Debye]			1.74680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18589943	Eh
Nuclear Repulsion	1707.28671142	Eh
Dispersion correction	-0.016630772	Eh

Report data

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