benomyl_CONF3_gas

Title:	benomyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397191
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_CONF3_gas
O	-0.387355	-2.566225	-0.724379
O	2.475089	2.902938	-0.087630
O	0.382436	3.564597	0.337124
N	-0.710624	-0.353015	-0.317901
N	1.410123	-1.179473	-0.830834
N	-1.447355	1.651328	0.183788
N	0.901223	1.368590	-0.187079
C	3.534302	-2.172890	-0.081236
C	2.408252	-2.186767	-1.110097
C	-2.101196	-0.451839	-0.152736
C	3.085133	-2.407940	1.357237
C	-2.552800	0.828595	0.162843
C	-0.331041	0.956703	-0.105062
C	0.122847	-1.472744	-0.641700
C	-2.996268	-1.505400	-0.249856
C	-3.885551	1.110607	0.390231
C	2.397118	-3.747972	1.582646
C	-4.337889	-1.225111	-0.022618
C	-4.779889	0.055528	0.291766
C	1.170770	2.682069	0.046486
C	2.920045	4.231409	0.122811
H	4.065217	-1.217847	-0.142584
H	4.259437	-2.939402	-0.371411
H	1.920363	-3.158717	-1.143267
H	2.824894	-2.012137	-2.106068
H	3.963666	-2.338319	2.003578
H	2.422783	-1.596629	1.670282
H	1.696940	-0.209577	-0.698725
H	-2.671197	-2.503033	-0.489936
H	-4.216104	2.111243	0.633498
H	3.024834	-4.576400	1.248001
H	2.187579	-3.904883	2.640868
H	1.446977	-3.817626	1.053056
H	-5.055080	-2.031298	-0.093351
H	-5.832869	0.233310	0.461736
H	3.995258	4.213471	-0.035841
H	2.464494	4.930465	-0.579727
H	2.712026	4.575355	1.136852
H	-1.390301	2.642197	0.377329

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	1.209480
O2	C21	1.416724
O2	C20	1.329668
O3	C20	1.218522
N4	C14	1.432938
N4	C10	1.403829
N4	C13	1.380125
N5	H28	1.020007
N5	C9	1.445299
N5	C14	1.333739
N6	H39	1.011205
N6	C13	1.346141
N6	C12	1.378164
N7	C20	1.361042
N7	C13	1.301865
C8	H22	1.094414
C8	C9	1.525364
C8	H23	1.094332
C8	C11	1.525190
C9	H24	1.088036
C9	H25	1.093638
C10	C15	1.385849
C10	C12	1.393932
C11	H26	1.092897
C11	C17	1.523109
C11	H27	1.093129
C12	C16	1.381109
C15	C18	1.389297
C15	H29	1.076374
C16	H30	1.081534
C16	C19	1.386625
C17	H31	1.091928
C17	H32	1.090120
C17	H33	1.089993
C18	C19	1.390769
C18	H34	1.081343
C19	H35	1.081325
C21	H36	1.087003
C21	H38	1.090802
C21	H37	1.090764

Total SCF energy

	Value	Units
Total Energy	-989.18572842	Eh
Nuclear Repulsion	1710.65902171	Eh
Electronic Energy	-2699.84475013	Eh
One Electron Energy	-4743.74239553	Eh
Two Electron Energy	2043.89764540	Eh
Potential Energy	-1974.25385359	Eh
Kinetic Energy	985.06812517	Eh
Virial Ratio	2.00418002
Dispersion correction	-0.016739373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02228	-16.91132	0.11096
y	-11.27412	11.94723	0.67311
z	5.14964	-5.02445	0.12519
μ [Debye]			1.76296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18572842	Eh
Final Single Point Energy	-989.20246779
Nuclear Repulsion	1710.65902171	Eh
Dispersion correction	-0.016739373	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License