benomyl_CONF46_water

Title:	benomyl_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251815
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_CONF46_water
O	-0.667344	-2.748708	-0.529571
O	2.608525	2.409232	0.117929
O	0.589314	3.298000	0.500481
N	-0.866334	-0.492517	-0.327004
N	1.186479	-1.475684	-0.827330
N	-1.459912	1.552473	0.193164
N	0.874405	1.081999	-0.111264
C	2.710390	-2.951382	0.464290
C	2.132308	-2.572099	-0.893416
C	-2.266025	-0.485975	-0.213807
C	3.356467	-1.796622	1.225914
C	-2.624170	0.819034	0.113646
C	-0.394699	0.782356	-0.073310
C	-0.100156	-1.671254	-0.559272
C	-3.240830	-1.456859	-0.385954
C	-3.936887	1.209113	0.294167
C	4.440567	-1.061652	0.450224
C	-4.564300	-1.070783	-0.207084
C	-4.910910	0.234999	0.129945
C	1.281528	2.338919	0.194432
C	3.209610	3.666757	0.408764
H	3.450102	-3.739218	0.294702
H	1.923020	-3.394685	1.079847
H	1.652794	-3.435440	-1.351485
H	2.926612	-2.268971	-1.575192
H	2.589738	-1.084022	1.541384
H	3.783483	-2.195913	2.148803
H	1.539632	-0.529920	-0.684763
H	-3.003625	-2.473606	-0.649155
H	-4.189116	2.229187	0.548994
H	4.938062	-0.324082	1.080716
H	5.204866	-1.749484	0.082615
H	4.043652	-0.521559	-0.411215
H	-5.342349	-1.810835	-0.335448
H	-5.951857	0.495880	0.262841
H	2.881676	4.443067	-0.282928
H	3.006241	3.986285	1.431063
H	4.279830	3.519521	0.291619
H	-1.375800	2.534683	0.414806

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	1.217987
O2	C21	1.423818
O2	C20	1.331059
O3	C20	1.221746
N4	C14	1.424920
N4	C10	1.404276
N4	C13	1.382788
N5	C9	1.449512
N5	C14	1.328733
N5	H28	1.019565
N6	C12	1.378315
N6	C13	1.341181
N6	H39	1.010414
N7	C20	1.356115
N7	C13	1.304550
C8	C11	1.526747
C8	C9	1.523614
C8	H22	1.093901
C8	H23	1.093334
C9	H25	1.089782
C9	H24	1.088632
C10	C12	1.392315
C10	C15	1.386541
C11	C17	1.522218
C11	H26	1.093249
C11	H27	1.092474
C12	C16	1.381295
C15	C18	1.390188
C15	H29	1.076715
C16	C19	1.387295
C16	H30	1.081253
C17	H32	1.091972
C17	H33	1.091476
C17	H31	1.090427
C18	C19	1.392406
C18	H34	1.081441
C19	H35	1.081338
C21	H36	1.090246
C21	H37	1.090207
C21	H38	1.086633

Solvation input


CPCM Dielectric	-0.02977317Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.19638488	Eh
Nuclear Repulsion	1722.08617312	Eh
Electronic Energy	-2711.28255800	Eh
One Electron Energy	-4767.01678710	Eh
Two Electron Energy	2055.73422910	Eh
Potential Energy	-1974.22618604	Eh
Kinetic Energy	985.02980116	Eh
Virial Ratio	2.00422991
Dispersion correction	-0.017637839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98942	-20.84128	0.14814
y	-6.00170	7.08995	1.08824
z	3.54238	-3.38260	0.15978
μ [Debye]			2.82100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19638488	Eh
Final Single Point Energy	-989.21402271
CPCM Dielectric	-0.02977317	Eh
Nuclear Repulsion	1722.08617312	Eh
Dispersion correction	-0.017637839	Eh

Report data

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