benomyl_CONF25_gas

Title:	benomyl_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251971
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_CONF25_gas
O	-0.649931	-2.596223	-0.923706
O	2.497163	2.659603	0.057789
O	0.438003	3.415296	0.490297
N	-0.860357	-0.391859	-0.401371
N	1.225934	-1.315511	-0.887517
N	-1.493363	1.619597	0.203438
N	0.841786	1.226298	-0.151557
C	3.373215	-2.307756	-0.240776
C	2.175320	-2.365531	-1.179888
C	-2.256571	-0.421113	-0.262094
C	3.014820	-2.506281	1.226188
C	-2.642071	0.862519	0.121239
C	-0.412988	0.880196	-0.109228
C	-0.082362	-1.541719	-0.761939
C	-3.206743	-1.415743	-0.431509
C	-3.960662	1.204616	0.349058
C	4.238110	-2.502414	2.130721
C	-4.534163	-1.074850	-0.204225
C	-4.909898	0.208175	0.179322
C	1.180276	2.506834	0.160394
C	3.014883	3.944787	0.351163
H	3.895399	-1.352827	-0.366223
H	4.082738	-3.078909	-0.555411
H	1.670085	-3.326466	-1.090418
H	2.512903	-2.279533	-2.217094
H	2.325004	-1.720675	1.543965
H	2.472260	-3.449400	1.340815
H	1.560596	-0.367746	-0.713678
H	-2.933485	-2.414538	-0.725384
H	-4.240165	2.206188	0.646431
H	4.931779	-3.302555	1.867071
H	4.781949	-1.559254	2.056157
H	3.961217	-2.639114	3.176047
H	-5.293365	-1.834510	-0.330206
H	-5.953875	0.434060	0.347715
H	2.616858	4.708268	-0.318583
H	2.806522	4.244135	1.379202
H	4.090295	3.871068	0.210732
H	-1.381986	2.593176	0.453739

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	1.208421
O2	C21	1.416263
O2	C20	1.329683
O3	C20	1.218650
N4	C14	1.434386
N4	C10	1.403448
N4	C13	1.379714
N5	C9	1.445461
N5	C14	1.333634
N5	H28	1.020038
N6	C12	1.378207
N6	C13	1.345988
N6	H39	1.011391
N7	C20	1.360758
N7	C13	1.302320
C8	C9	1.523227
C8	C11	1.523103
C8	H22	1.095583
C8	H23	1.094118
C9	H25	1.094145
C9	H24	1.089341
C10	C12	1.394011
C10	C15	1.385935
C11	C17	1.521392
C11	H27	1.094068
C11	H26	1.092705
C12	C16	1.381164
C15	C18	1.389212
C15	H29	1.076394
C16	C19	1.386634
C16	H30	1.081526
C17	H31	1.091290
C17	H32	1.091271
C17	H33	1.089983
C18	C19	1.390841
C18	H34	1.081361
C19	H35	1.081327
C21	H37	1.090820
C21	H36	1.090819
C21	H38	1.087045

Total SCF energy

	Value	Units
Total Energy	-989.18613689	Eh
Nuclear Repulsion	1698.53660241	Eh
Electronic Energy	-2687.72273929	Eh
One Electron Energy	-4719.46117900	Eh
Two Electron Energy	2031.73843971	Eh
Potential Energy	-1974.25759397	Eh
Kinetic Energy	985.07145708	Eh
Virial Ratio	2.00417704
Dispersion correction	-0.015998457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90540	-20.73681	0.16859
y	-9.09751	9.73026	0.63275
z	6.31432	-6.12056	0.19376
μ [Debye]			1.73577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18613689	Eh
Final Single Point Energy	-989.20213534
Nuclear Repulsion	1698.53660241	Eh
Dispersion correction	-0.015998457	Eh

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