benomyl_CONF57_gas

Title:	benomyl_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251943
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF57_gas
O	-0.554999	-2.601095	-0.875034
O	2.517572	2.699946	0.040671
O	0.455462	3.421375	0.514944
N	-0.808776	-0.385413	-0.419492
N	1.274380	-1.267051	-1.000608
N	-1.457607	1.607979	0.226004
N	0.876420	1.250396	-0.175023
C	2.730723	-2.993429	0.030630
C	2.215622	-2.337882	-1.246249
C	-2.200934	-0.437075	-0.252711
C	3.469838	-2.032676	0.953211
C	-2.597148	0.835937	0.154274
C	-0.372843	0.888320	-0.117397
C	-0.016944	-1.522895	-0.781033
C	-3.139303	-1.442286	-0.422932
C	-3.916428	1.155982	0.408369
C	3.968285	-2.707488	2.222709
C	-4.467575	-1.123229	-0.169897
C	-4.854277	0.148544	0.239398
C	1.204389	2.528648	0.158407
C	3.022662	3.985513	0.355175
H	3.397259	-3.813771	-0.253868
H	1.891022	-3.452981	0.559383
H	1.747951	-3.082922	-1.889492
H	3.047875	-1.908569	-1.807803
H	4.316580	-1.592827	0.416400
H	2.815430	-1.198077	1.219778
H	1.607569	-0.322674	-0.814846
H	-2.856505	-2.433135	-0.734666
H	-4.204666	2.149352	0.724221
H	4.494245	-2.004216	2.868425
H	3.141067	-3.126698	2.797560
H	4.655733	-3.524039	1.995799
H	-5.218432	-1.891243	-0.295113
H	-5.898379	0.357123	0.428035
H	2.819043	4.261823	1.390558
H	4.097606	3.927322	0.204638
H	2.609647	4.756839	-0.296234
H	-1.356223	2.578967	0.489919

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	1.208658
O2	C21	1.416584
O2	C20	1.329532
O3	C20	1.218594
N4	C14	1.432332
N4	C10	1.403064
N4	C13	1.379744
N5	C9	1.446705
N5	C14	1.334611
N5	H28	1.018514
N6	C12	1.378313
N6	C13	1.346308
N6	H39	1.011310
N7	C20	1.361127
N7	C13	1.301952
C8	C9	1.524956
C8	C11	1.523316
C8	H22	1.094610
C8	H23	1.093556
C9	H25	1.091924
C9	H24	1.089753
C10	C12	1.393981
C10	C15	1.385626
C11	C17	1.521659
C11	H26	1.094808
C11	H27	1.093555
C12	C16	1.381120
C15	C18	1.389291
C15	H29	1.076538
C16	C19	1.386738
C16	H30	1.081493
C17	H33	1.091251
C17	H32	1.091091
C17	H31	1.090034
C18	C19	1.390851
C18	H34	1.081347
C19	H35	1.081313
C21	H38	1.090807
C21	H36	1.090791
C21	H37	1.086992

Total SCF energy

	Value	Units
Total Energy	-989.18678186	Eh
Nuclear Repulsion	1701.41933090	Eh
Electronic Energy	-2690.60611275	Eh
One Electron Energy	-4725.23887324	Eh
Two Electron Energy	2034.63276048	Eh
Potential Energy	-1974.25769732	Eh
Kinetic Energy	985.07091546	Eh
Virial Ratio	2.00417824
Dispersion correction	-0.016192921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.90472	-19.78805	0.11667
y	-9.74596	10.39850	0.65254
z	6.48910	-6.33050	0.15860
μ [Debye]			1.73247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18678186	Eh
Nuclear Repulsion	1701.4193309	Eh
Dispersion correction	-0.016192921	Eh

Report data

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