benomyl_CONF53_gas

Title:	benomyl_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397187
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_CONF53_gas
O	-0.619400	-2.661278	0.640217
O	2.511987	2.672382	0.314826
O	0.486877	3.438792	-0.240843
N	-0.841813	-0.417252	0.331193
N	1.195104	-1.347224	0.993756
N	-1.443238	1.620865	-0.210280
N	0.858037	1.221831	0.318693
C	2.744022	-2.974670	-0.060998
C	2.120716	-2.435260	1.221909
C	-2.219630	-0.448540	0.068051
C	3.555698	-1.937029	-0.826119
C	-2.586130	0.852756	-0.271159
C	-0.384835	0.871939	0.151810
C	-0.076583	-1.581847	0.663473
C	-3.168162	-1.457981	0.101750
C	-3.885033	1.198249	-0.588689
C	4.164379	-2.496385	-2.103696
C	-4.476262	-1.113598	-0.215678
C	-4.833311	0.186807	-0.556282
C	1.208877	2.518630	0.101031
C	3.038850	3.973824	0.125360
H	1.953213	-3.380278	-0.698436
H	3.386637	-3.820836	0.202178
H	2.900734	-2.057323	1.886119
H	1.607166	-3.233732	1.756445
H	2.924089	-1.078664	-1.071589
H	4.351168	-1.550300	-0.180750
H	1.539210	-0.393399	0.895893
H	-2.907418	-2.470459	0.358708
H	-4.150036	2.213843	-0.849949
H	3.391525	-2.857215	-2.784293
H	4.742694	-1.740141	-2.634742
H	4.831770	-3.333897	-1.893500
H	-5.234629	-1.884286	-0.197290
H	-5.862271	0.414743	-0.798523
H	2.585249	4.700179	0.800903
H	4.101545	3.898644	0.341537
H	2.904500	4.323320	-0.899060
H	-1.322363	2.607668	-0.395657

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	1.208455
O2	C20	1.329452
O2	C21	1.416769
O3	C20	1.218548
N4	C14	1.432574
N4	C10	1.403069
N4	C13	1.379500
N5	C14	1.334662
N5	H28	1.018709
N5	C9	1.446594
N6	C12	1.378369
N6	C13	1.346186
N6	H39	1.011314
N7	C20	1.360938
N7	C13	1.301924
C8	C11	1.523459
C8	C9	1.524901
C8	H23	1.094629
C8	H22	1.093720
C9	H24	1.091989
C9	H25	1.089504
C10	C15	1.385576
C10	C12	1.393828
C11	H27	1.094912
C11	H26	1.093607
C11	C17	1.521701
C12	C16	1.381065
C15	C18	1.389419
C15	H29	1.076627
C16	C19	1.386830
C16	H30	1.081626
C17	H33	1.091338
C17	H31	1.091198
C17	H32	1.090121
C18	C19	1.390880
C18	H34	1.081397
C19	H35	1.081385
C21	H36	1.090735
C21	H37	1.087063
C21	H38	1.090703

Total SCF energy

	Value	Units
Total Energy	-989.18683062	Eh
Nuclear Repulsion	1701.72568422	Eh
Electronic Energy	-2690.91251483	Eh
One Electron Energy	-4725.84717960	Eh
Two Electron Energy	2034.93466476	Eh
Potential Energy	-1974.25899276	Eh
Kinetic Energy	985.07216214	Eh
Virial Ratio	2.00417702
Dispersion correction	-0.016206204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.48412	-20.35630	0.12782
y	-9.12966	9.79460	0.66493
z	-5.70404	5.60168	-0.10237
μ [Debye]			1.74063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18683062	Eh
Final Single Point Energy	-989.20303682
Nuclear Repulsion	1701.72568422	Eh
Dispersion correction	-0.016206204	Eh

Report data

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