benomyl_CONF30_gas

Title:	benomyl_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251965
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_CONF30_gas
O	-0.766866	-2.687974	0.621191
O	2.491327	2.583108	0.309535
O	0.465869	3.413405	-0.144869
N	-0.921970	-0.442044	0.285459
N	1.129055	-1.447622	0.759960
N	-1.497818	1.631041	-0.142022
N	0.810842	1.163584	0.285794
C	3.369222	-2.315696	0.303478
C	2.040536	-2.541206	1.011909
C	-2.309391	-0.432307	0.075111
C	3.256101	-2.260538	-1.214959
C	-2.658498	0.890023	-0.194814
C	-0.444214	0.844684	0.146853
C	-0.177972	-1.633871	0.573298
C	-3.278800	-1.422402	0.093297
C	-3.958926	1.276311	-0.453664
C	4.605862	-2.079911	-1.893561
C	-4.588197	-1.037145	-0.165755
C	-4.927719	0.284389	-0.435051
C	1.179709	2.463391	0.125071
C	3.036388	3.884084	0.177583
H	4.044361	-3.126111	0.593058
H	3.833598	-1.394580	0.672822
H	2.206970	-2.650971	2.088016
H	1.581579	-3.467837	0.667733
H	2.781375	-3.178520	-1.574163
H	2.591339	-1.443381	-1.504994
H	1.484926	-0.493554	0.699858
H	-3.032941	-2.450133	0.297968
H	-4.209227	2.307806	-0.661124
H	4.504321	-2.038755	-2.977919
H	5.087389	-1.154493	-1.573487
H	5.284284	-2.901411	-1.657734
H	-5.362199	-1.792253	-0.156989
H	-5.958668	0.544081	-0.632479
H	2.609306	4.580833	0.899981
H	4.101861	3.780386	0.366362
H	2.886553	4.289234	-0.823999
H	-1.362348	2.622907	-0.285356

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	1.208397
O2	C21	1.416701
O2	C20	1.329925
O3	C20	1.218590
N4	C14	1.434167
N4	C10	1.403310
N4	C13	1.379540
N5	C9	1.445753
N5	C14	1.333361
N5	H28	1.020050
N6	C12	1.378068
N6	C13	1.346064
N6	H39	1.011284
N7	C20	1.360659
N7	C13	1.302370
C8	C11	1.523644
C8	C9	1.522543
C8	H23	1.095680
C8	H22	1.093820
C9	H24	1.094420
C9	H25	1.089837
C10	C12	1.394020
C10	C15	1.385775
C11	C17	1.521506
C11	H26	1.094113
C11	H27	1.092600
C12	C16	1.381063
C15	C18	1.389263
C15	H29	1.076368
C16	C19	1.386656
C16	H30	1.081514
C17	H33	1.091207
C17	H32	1.091198
C17	H31	1.089879
C18	C19	1.390772
C18	H34	1.081362
C19	H35	1.081330
C21	H38	1.090763
C21	H36	1.090742
C21	H37	1.087025

Total SCF energy

	Value	Units
Total Energy	-989.18616961	Eh
Nuclear Repulsion	1697.99720931	Eh
Electronic Energy	-2687.18337893	Eh
One Electron Energy	-4718.36861360	Eh
Two Electron Energy	2031.18523468	Eh
Potential Energy	-1974.25782452	Eh
Kinetic Energy	985.07165491	Eh
Virial Ratio	2.00417687
Dispersion correction	-0.015973968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.06974	-21.87330	0.19644
y	-7.92083	8.57623	0.65540
z	-5.28145	5.15030	-0.13115
μ [Debye]			1.77077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18616961	Eh
Final Single Point Energy	-989.20214358
Nuclear Repulsion	1697.99720931	Eh
Dispersion correction	-0.015973968	Eh

Report data

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