benomyl_CONF6_gas

Title:	benomyl_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251941
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_CONF6_gas
O	-0.899344	-2.729777	-0.650553
O	2.537555	2.349538	0.269135
O	0.513512	3.281188	0.458879
N	-0.990772	-0.486861	-0.275083
N	1.054967	-1.577045	-0.524526
N	-1.520937	1.602107	0.134487
N	0.799795	1.028198	0.003026
C	3.081120	-2.687496	0.313189
C	1.946464	-2.700866	-0.702699
C	-2.391882	-0.412150	-0.249865
C	4.012165	-1.484782	0.197314
C	-2.711865	0.919521	0.010074
C	-0.476199	0.770477	-0.035334
C	-0.271497	-1.707795	-0.502270
C	-3.395312	-1.351511	-0.426965
C	-4.015916	1.364904	0.103297
C	5.176262	-1.559217	1.175019
C	-4.708183	-0.906801	-0.334466
C	-5.018645	0.423774	-0.074344
C	1.207861	2.300442	0.258400
C	3.127112	3.612383	0.523561
H	3.662871	-3.603980	0.175302
H	2.660601	-2.738796	1.321819
H	1.368378	-3.618500	-0.611089
H	2.359856	-2.686051	-1.717076
H	4.396892	-1.424081	-0.825643
H	3.465102	-0.553555	0.370959
H	1.435527	-0.641229	-0.389278
H	-3.172107	-2.385348	-0.627029
H	-4.243891	2.402558	0.305871
H	5.833598	-0.695478	1.076579
H	4.824652	-1.588066	2.207561
H	5.779091	-2.453591	1.008670
H	-5.508441	-1.621503	-0.469179
H	-6.053514	0.730590	-0.009554
H	4.201502	3.451483	0.486826
H	2.848263	4.351396	-0.228637
H	2.854730	3.999058	1.506441
H	-1.361850	2.582621	0.323292

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	1.208564
O2	C21	1.416717
O2	C20	1.330643
O3	C20	1.218267
N4	C14	1.435148
N4	C10	1.403327
N4	C13	1.379552
N5	C9	1.445506
N5	C14	1.333078
N5	H28	1.019249
N6	C12	1.378300
N6	C13	1.346078
N6	H39	1.011120
N7	C20	1.360271
N7	C13	1.302326
C8	C11	1.525383
C8	C9	1.523040
C8	H22	1.094253
C8	H23	1.093985
C9	H25	1.095478
C9	H24	1.088406
C10	C12	1.394025
C10	C15	1.385870
C11	C17	1.522028
C11	H26	1.094596
C11	H27	1.093899
C12	C16	1.381161
C15	C18	1.389228
C15	H29	1.076413
C16	C19	1.386632
C16	H30	1.081543
C17	H33	1.091320
C17	H32	1.091148
C17	H31	1.089874
C18	C19	1.390856
C18	H34	1.081369
C19	H35	1.081336
C21	H38	1.090762
C21	H37	1.090733
C21	H36	1.086992

Total SCF energy

	Value	Units
Total Energy	-989.18615668	Eh
Nuclear Repulsion	1699.51334933	Eh
Electronic Energy	-2688.69950601	Eh
One Electron Energy	-4721.38467208	Eh
Two Electron Energy	2032.68516608	Eh
Potential Energy	-1974.25195225	Eh
Kinetic Energy	985.06579557	Eh
Virial Ratio	2.00418283
Dispersion correction	-0.016233347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.96010	-23.73738	0.22271
y	-6.43832	7.12528	0.68696
z	3.72235	-3.58331	0.13904
μ [Debye]			1.86930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18615668	Eh
Final Single Point Energy	-989.20239003
Nuclear Repulsion	1699.51334933	Eh
Dispersion correction	-0.016233347	Eh

Report data

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