benomyl_CONF2_gas

Title:	benomyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251977
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_CONF2_gas
O	-0.314544	-2.526933	-0.703989
O	2.442851	3.008503	-0.153703
O	0.336195	3.636390	0.252406
N	-0.672676	-0.320378	-0.292597
N	1.470154	-1.120099	-0.753811
N	-1.450388	1.680355	0.159792
N	0.902775	1.437862	-0.207992
C	3.487716	-2.272707	0.090395
C	2.482838	-2.109216	-1.046285
C	-2.060617	-0.443939	-0.121077
C	2.892693	-2.752593	1.410015
C	-2.538085	0.834189	0.164447
C	-0.320298	1.002115	-0.113784
C	0.181680	-1.428593	-0.601166
C	-2.933469	-1.518447	-0.185477
C	-3.875249	1.093391	0.393077
C	2.262623	-4.137338	1.340110
C	-4.279412	-1.261339	0.043785
C	-4.747177	0.017168	0.327969
C	1.143726	2.763113	-0.012511
C	2.858634	4.351879	0.018452
H	4.003490	-1.320740	0.249054
H	4.254900	-2.978594	-0.243258
H	1.992374	-3.053272	-1.274877
H	3.011734	-1.804163	-1.952969
H	3.687816	-2.755217	2.159944
H	2.154903	-2.028333	1.765486
H	1.739903	-0.145033	-0.624391
H	-2.588812	-2.514506	-0.403483
H	-4.225578	2.092682	0.613078
H	1.942057	-4.468929	2.327944
H	1.384930	-4.156327	0.694590
H	2.973098	-4.875841	0.962938
H	-4.979282	-2.084428	-0.001377
H	-5.802694	0.176598	0.500430
H	2.388993	5.020133	-0.704436
H	2.641735	4.720385	1.021930
H	3.934203	4.352614	-0.138788
H	-1.412647	2.677026	0.327008

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	1.209612
O2	C21	1.416747
O2	C20	1.329615
O3	C20	1.218565
N4	C14	1.432927
N4	C10	1.403947
N4	C13	1.380265
N5	C9	1.445483
N5	C14	1.333654
N5	H28	1.019935
N6	C12	1.378080
N6	C13	1.346089
N6	H39	1.011305
N7	C20	1.361088
N7	C13	1.301790
C8	C9	1.525959
C8	C11	1.525038
C8	H23	1.094610
C8	H22	1.094274
C9	H25	1.093098
C9	H24	1.088141
C10	C12	1.393955
C10	C15	1.385852
C11	C17	1.522956
C11	H27	1.093273
C11	H26	1.092987
C12	C16	1.381110
C15	C18	1.389327
C15	H29	1.076312
C16	C19	1.386634
C16	H30	1.081533
C17	H33	1.091980
C17	H31	1.090198
C17	H32	1.089680
C18	C19	1.390735
C18	H34	1.081357
C19	H35	1.081331
C21	H37	1.090784
C21	H36	1.090731
C21	H38	1.087002

Total SCF energy

	Value	Units
Total Energy	-989.18596916	Eh
Nuclear Repulsion	1706.92972856	Eh
Electronic Energy	-2696.11569772	Eh
One Electron Energy	-4736.30367813	Eh
Two Electron Energy	2040.18798041	Eh
Potential Energy	-1974.25347014	Eh
Kinetic Energy	985.06750098	Eh
Virial Ratio	2.00418090
Dispersion correction	-0.016638924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38683	-16.30003	0.08680
y	-12.59709	13.26468	0.66759
z	4.88966	-4.75323	0.13643
μ [Debye]			1.74595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18596916	Eh
Final Single Point Energy	-989.20260808
Nuclear Repulsion	1706.92972856	Eh
Dispersion correction	-0.016638924	Eh

Report data

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