benomyl_CONF12_gas

Title:	benomyl_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397194
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF12_gas
O	-0.304879	-2.522656	-0.663872
O	2.447932	3.019260	-0.142988
O	0.330848	3.658185	0.183381
N	-0.666313	-0.311641	-0.278808
N	1.481403	-1.117527	-0.704993
N	-1.451314	1.699042	0.113149
N	0.907794	1.448776	-0.206855
C	3.495444	-2.284911	0.130568
C	2.493358	-2.105077	-1.005682
C	-2.056647	-0.431892	-0.124396
C	2.900174	-2.794230	1.438811
C	-2.538696	0.852635	0.122173
C	-0.316921	1.014853	-0.125370
C	0.190885	-1.423759	-0.565445
C	-2.928019	-1.508433	-0.172836
C	-3.879139	1.116733	0.324446
C	2.282883	-4.182978	1.340063
C	-4.277174	-1.246587	0.030957
C	-4.749636	0.038560	0.274588
C	1.144815	2.778128	-0.035817
C	2.860332	4.365759	0.012326
H	4.005410	-1.333329	0.308872
H	4.267513	-2.979814	-0.214819
H	2.002273	-3.045533	-1.247590
H	3.024800	-1.789105	-1.907147
H	3.692550	-2.804012	2.191589
H	2.154380	-2.083470	1.804587
H	1.749974	-0.141184	-0.583074
H	-2.579947	-2.509498	-0.360337
H	-4.232974	2.121172	0.513208
H	3.000809	-4.907575	0.950229
H	1.962992	-4.536742	2.320377
H	1.406693	-4.196641	0.692325
H	-4.975961	-2.071161	-0.002265
H	-5.807616	0.201642	0.427461
H	2.586690	4.766546	0.989139
H	3.943295	4.357513	-0.081565
H	2.437446	5.012257	-0.757899
H	-1.416173	2.699809	0.254877

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	1.209564
O2	C21	1.416777
O2	C20	1.329565
O3	C20	1.218643
N4	C14	1.433093
N4	C10	1.404041
N4	C13	1.380291
N5	H28	1.019922
N5	C9	1.445587
N5	C14	1.333675
N6	C12	1.378001
N6	C13	1.346051
N6	H39	1.011364
N7	C20	1.361106
N7	C13	1.301866
C8	H23	1.094657
C8	C9	1.525641
C8	C11	1.524878
C8	H22	1.094242
C9	H24	1.088183
C9	H25	1.093118
C10	C15	1.385849
C10	C12	1.393979
C11	H27	1.093243
C11	H26	1.092991
C11	C17	1.522964
C12	C16	1.381104
C15	C18	1.389357
C15	H29	1.076309
C16	H30	1.081540
C16	C19	1.386617
C17	H33	1.089706
C17	H31	1.091984
C17	H32	1.090181
C18	C19	1.390748
C18	H34	1.081355
C19	H35	1.081336
C21	H37	1.087057
C21	H36	1.090722
C21	H38	1.090889

Total SCF energy

	Value	Units
Total Energy	-989.18599451	Eh
Nuclear Repulsion	1705.45247014	Eh
Electronic Energy	-2694.63846464	Eh
One Electron Energy	-4733.35158670	Eh
Two Electron Energy	2038.71312206	Eh
Potential Energy	-1974.25274079	Eh
Kinetic Energy	985.06674629	Eh
Virial Ratio	2.00418169
Dispersion correction	-0.016588838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.42065	-16.33631	0.08433
y	-12.78198	13.45250	0.67052
z	4.95391	-4.82898	0.12492
μ [Debye]			1.74686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18599451	Eh
Final Single Point Energy	-989.20258334
Nuclear Repulsion	1705.45247014	Eh
Dispersion correction	-0.016588838	Eh

Report data

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