benomyl_CONF63_octanol

Title:	benomyl_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251868
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_CONF63_octanol
O	-0.721093	-2.547582	0.441844
O	2.412351	2.775292	0.198769
O	0.377641	3.594998	-0.236943
N	-0.946087	-0.300772	0.195942
N	1.116279	-1.247451	0.728145
N	-1.581159	1.754245	-0.226262
N	0.743170	1.348704	0.193518
C	3.058247	-2.422061	-0.229729
C	2.078310	-2.310206	0.930927
C	-2.335231	-0.331947	-0.011160
C	4.113302	-3.495122	0.003749
C	-2.719224	0.981105	-0.277081
C	-0.506909	1.002954	0.057425
C	-0.166768	-1.465552	0.461852
C	-3.285616	-1.342158	0.013215
C	-4.028292	1.342145	-0.530042
C	5.107348	-3.593856	-1.143403
C	-4.605278	-0.985108	-0.239750
C	-4.975693	0.329559	-0.508399
C	1.100323	2.647837	0.026653
C	2.961762	4.079782	0.057745
H	3.549509	-1.455160	-0.380720
H	2.505024	-2.638330	-1.148644
H	2.620459	-2.105530	1.857225
H	1.547264	-3.249855	1.076313
H	4.650907	-3.282857	0.932978
H	3.624659	-4.463361	0.148507
H	1.452977	-0.287961	0.663468
H	-3.033444	-2.368722	0.217255
H	-4.296203	2.369732	-0.734806
H	5.855742	-4.365426	-0.957390
H	4.608711	-3.840172	-2.082809
H	5.638177	-2.651224	-1.290763
H	-5.362094	-1.757850	-0.226580
H	-6.013126	0.566593	-0.702024
H	2.803012	4.481187	-0.943959
H	2.552457	4.775083	0.791613
H	4.029741	3.973113	0.229897
H	-1.513467	2.751474	-0.376488

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	1.215922
O2	C21	1.422475
O2	C20	1.329393
O3	C20	1.220191
N4	C14	1.426450
N4	C10	1.404843
N4	C13	1.382666
N5	C9	1.447782
N5	C14	1.328416
N5	H28	1.018906
N6	C12	1.376779
N6	C13	1.341242
N6	H39	1.010750
N7	C20	1.357626
N7	C13	1.304133
C8	C9	1.523125
C8	C11	1.522863
C8	H22	1.095004
C8	H23	1.094181
C9	H24	1.092633
C9	H25	1.089076
C10	C12	1.393654
C10	C15	1.387210
C11	C17	1.521129
C11	H26	1.094323
C11	H27	1.094173
C12	C16	1.381303
C15	C18	1.390318
C15	H29	1.076595
C16	C19	1.386855
C16	H30	1.081499
C17	H33	1.091810
C17	H32	1.091693
C17	H31	1.090878
C18	C19	1.392023
C18	H34	1.081700
C19	H35	1.081639
C21	H36	1.090751
C21	H37	1.090659
C21	H38	1.087011

Solvation input


CPCM Dielectric	-0.02508826Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.20835994	Eh
Nuclear Repulsion	1670.14668303	Eh
Electronic Energy	-2659.35504297	Eh
One Electron Energy	-4663.05481138	Eh
Two Electron Energy	2003.69976840	Eh
Potential Energy	-1974.24232113	Eh
Kinetic Energy	985.03396119	Eh
Virial Ratio	2.00423782
Dispersion correction	-0.015222669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.76523	-23.58102	0.18421
y	-12.79052	13.79462	1.00410
z	-2.69549	2.61359	-0.08190
μ [Debye]			2.60315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20835994	Eh
Final Single Point Energy	-989.22358261
CPCM Dielectric	-0.02508826	Eh
Nuclear Repulsion	1670.14668303	Eh
Dispersion correction	-0.015222669	Eh

Report data

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