benomyl_CONF87_gas

Title:	benomyl_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251916
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF87_gas
O	-0.521196	-2.740921	0.082566
O	2.537575	2.556086	1.059189
O	0.535007	3.419357	0.564285
N	-0.751678	-0.478186	0.190656
N	1.257762	-1.516818	0.771800
N	-1.360989	1.625335	0.069964
N	0.907555	1.134957	0.659579
C	2.845387	-3.078179	-0.378129
C	2.156361	-2.641806	0.912628
C	-2.107976	-0.460204	-0.168021
C	3.974120	-2.176610	-0.872098
C	-2.479949	0.881524	-0.237566
C	-0.312962	0.822186	0.332267
C	0.007881	-1.684454	0.338307
C	-3.034459	-1.457733	-0.426461
C	-3.762141	1.280630	-0.560061
C	3.569184	-0.773043	-1.307718
C	-4.325574	-1.059813	-0.750678
C	-4.688285	0.281192	-0.817906
C	1.250245	2.449187	0.741656
C	3.057868	3.868422	1.177272
H	2.090204	-3.205641	-1.158548
H	3.259364	-4.074943	-0.200233
H	2.903207	-2.363388	1.659318
H	1.597303	-3.481559	1.325708
H	4.745723	-2.109508	-0.098134
H	4.451840	-2.678429	-1.717806
H	1.589036	-0.563682	0.902180
H	-2.770338	-2.500383	-0.381729
H	-4.031073	2.327115	-0.607768
H	3.286608	-0.130070	-0.475346
H	4.397254	-0.279349	-1.817508
H	2.727153	-0.798450	-2.001425
H	-5.066184	-1.820450	-0.956370
H	-5.703940	0.550367	-1.073491
H	2.559079	4.435961	1.963942
H	4.108036	3.750014	1.431602
H	2.974840	4.425277	0.243043
H	-1.251912	2.629629	0.112867

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	1.208904
O2	C21	1.416642
O2	C20	1.330215
O3	C20	1.218300
N4	C14	1.433113
N4	C10	1.403038
N4	C13	1.379671
N5	C9	1.446690
N5	C14	1.333499
N5	H28	1.017453
N6	C12	1.378369
N6	C13	1.346184
N6	H39	1.011111
N7	C20	1.360652
N7	C13	1.301776
C8	C9	1.526837
C8	C11	1.526719
C8	H23	1.093875
C8	H22	1.093436
C9	H24	1.092173
C9	H25	1.090122
C10	C12	1.394071
C10	C15	1.385722
C11	C17	1.524381
C11	H26	1.094940
C11	H27	1.093280
C12	C16	1.381052
C15	C18	1.389401
C15	H29	1.076513
C16	C19	1.386760
C16	H30	1.081541
C17	H33	1.091280
C17	H32	1.090559
C17	H31	1.089085
C18	C19	1.390817
C18	H34	1.081379
C19	H35	1.081357
C21	H38	1.090763
C21	H36	1.090752
C21	H37	1.086994

Total SCF energy

	Value	Units
Total Energy	-989.18371745	Eh
Nuclear Repulsion	1720.06942140	Eh
Electronic Energy	-2709.25313885	Eh
One Electron Energy	-4762.58317335	Eh
Two Electron Energy	2053.33003450	Eh
Potential Energy	-1974.25184539	Eh
Kinetic Energy	985.06812795	Eh
Virial Ratio	2.00417797
Dispersion correction	-0.017403476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.53908	-19.40529	0.13379
y	-6.14349	6.79238	0.64890
z	-4.03474	4.07113	0.03639
μ [Debye]			1.68660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18371745	Eh
Nuclear Repulsion	1720.0694214	Eh
Dispersion correction	-0.017403476	Eh

Report data

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