benomyl_CONF73_octanol

Title:	benomyl_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251861
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF73_octanol
O	-0.902738	-2.770781	-0.528846
O	2.570574	2.237438	0.310663
O	0.580209	3.245792	0.487982
N	-1.006255	-0.511333	-0.254391
N	1.035085	-1.607322	-0.493164
N	-1.529964	1.581750	0.131075
N	0.791449	0.986648	0.028121
C	3.361772	-2.313724	-0.480761
C	1.912818	-2.755002	-0.612311
C	-2.407437	-0.432428	-0.245644
C	3.713863	-1.710579	0.875439
C	-2.721511	0.903210	-0.000954
C	-0.489148	0.748821	-0.020068
C	-0.283792	-1.728000	-0.435802
C	-3.416967	-1.364990	-0.430768
C	-4.022490	1.361833	0.072802
C	5.167377	-1.271091	0.953659
C	-4.728244	-0.909001	-0.358169
C	-5.030886	0.427035	-0.110422
C	1.241433	2.239703	0.291212
C	3.219424	3.475243	0.573824
H	3.597132	-1.600809	-1.278295
H	3.990970	-3.188820	-0.662372
H	1.673247	-3.490607	0.160160
H	1.762062	-3.244550	-1.577716
H	3.076077	-0.847932	1.088790
H	3.504754	-2.443887	1.660058
H	1.424848	-0.672469	-0.376148
H	-3.212779	-2.404624	-0.623221
H	-4.240642	2.403735	0.264219
H	5.385297	-0.495471	0.216631
H	5.406765	-0.863507	1.936829
H	5.849779	-2.102917	0.767767
H	-5.532531	-1.618527	-0.499292
H	-6.064247	0.742716	-0.060551
H	2.959021	3.870865	1.556381
H	4.285580	3.263400	0.550747
H	2.991275	4.224045	-0.185806
H	-1.407505	2.568138	0.314959

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	1.216200
O2	C21	1.422119
O2	C20	1.329285
O3	C20	1.219898
N4	C14	1.426584
N4	C10	1.403429
N4	C13	1.382134
N5	C9	1.449752
N5	C14	1.325628
N5	H28	1.019587
N6	C12	1.377546
N6	C13	1.341608
N6	H39	1.010827
N7	C20	1.357147
N7	C13	1.303385
C8	C11	1.525461
C8	C9	1.520362
C8	H22	1.095309
C8	H23	1.093008
C9	H24	1.093261
C9	H25	1.092882
C10	C12	1.393716
C10	C15	1.386757
C11	C17	1.520517
C11	H27	1.094118
C11	H26	1.093823
C12	C16	1.381420
C15	C18	1.390196
C15	H29	1.076833
C16	C19	1.387184
C16	H30	1.081569
C17	H31	1.091918
C17	H33	1.091862
C17	H32	1.090896
C18	C19	1.392107
C18	H34	1.081767
C19	H35	1.081655
C21	H38	1.090777
C21	H36	1.090754
C21	H37	1.087244

Solvation input


CPCM Dielectric	-0.02470108Eh
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	-989.20735106	Eh
Nuclear Repulsion	1703.46861482	Eh
Electronic Energy	-2692.67596587	Eh
One Electron Energy	-4729.66547010	Eh
Two Electron Energy	2036.98950422	Eh
Potential Energy	-1974.24150742	Eh
Kinetic Energy	985.03415637	Eh
Virial Ratio	2.00423660
Dispersion correction	-0.016552487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03217	-23.77001	0.26216
y	-5.71356	6.77934	1.06578
z	3.03994	-2.91152	0.12841
μ [Debye]			2.80878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20735106	Eh
CPCM Dielectric	-0.02470108	Eh
Nuclear Repulsion	1703.46861482	Eh
Dispersion correction	-0.016552487	Eh

Report data

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