benomyl_CONF23_octanol

Title:	benomyl_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397178
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF23_octanol
O	-0.493390	-2.562591	0.842402
O	2.492700	2.808980	0.180426
O	0.449609	3.521361	-0.385625
N	-0.774614	-0.356603	0.379818
N	1.303309	-1.189919	1.031400
N	-1.456879	1.627834	-0.252030
N	0.865849	1.336958	0.262309
C	3.291483	-2.391196	0.195125
C	2.293404	-2.203699	1.330773
C	-2.156106	-0.450619	0.143956
C	2.672171	-2.892360	-1.102348
C	-2.570560	0.818263	-0.256066
C	-0.369257	0.940823	0.128276
C	0.031225	-1.468617	0.768304
C	-3.076385	-1.483880	0.242415
C	-3.882441	1.111222	-0.574384
C	3.705023	-3.080449	-2.203519
C	-4.398703	-1.195103	-0.075351
C	-4.799877	0.075491	-0.478218
C	1.190245	2.625890	-0.013977
C	3.007557	4.112935	-0.061472
H	4.052988	-3.098326	0.537589
H	3.814776	-1.446207	0.014486
H	2.821897	-1.904157	2.237774
H	1.787276	-3.141574	1.554287
H	2.154434	-3.838277	-0.917387
H	1.909855	-2.187808	-1.446327
H	1.614286	-0.230499	0.884691
H	-2.798828	-2.477310	0.550891
H	-4.175311	2.105286	-0.884165
H	4.469672	-3.804982	-1.916155
H	3.244140	-3.438917	-3.125140
H	4.212949	-2.141998	-2.435594
H	-5.132556	-1.986802	-0.005835
H	-5.838175	0.259618	-0.719107
H	4.073396	4.055235	0.144392
H	2.863568	4.421468	-1.097712
H	2.559340	4.855970	0.599366
H	-1.414145	2.607641	-0.496100

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	1.215521
O2	C21	1.422635
O2	C20	1.329550
O3	C20	1.220054
N4	C14	1.427191
N4	C10	1.404632
N4	C13	1.382354
N5	H28	1.019175
N5	C9	1.448331
N5	C14	1.328567
N6	C12	1.376847
N6	C13	1.341469
N6	H39	1.010652
N7	C20	1.357539
N7	C13	1.303984
C8	H22	1.094168
C8	C9	1.523487
C8	C11	1.522547
C8	H23	1.095203
C9	H25	1.088914
C9	H24	1.091641
C10	C15	1.387168
C10	C12	1.393503
C11	H27	1.093545
C11	H26	1.094085
C11	C17	1.521426
C12	C16	1.381370
C15	H29	1.076614
C15	C18	1.390285
C16	H30	1.081619
C16	C19	1.386966
C17	H31	1.091886
C17	H32	1.091008
C17	H33	1.092034
C18	C19	1.391996
C18	H34	1.081739
C19	H35	1.081662
C21	H36	1.087070
C21	H37	1.090742
C21	H38	1.090737

Solvation input


CPCM Dielectric	-0.02486872Eh
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	-989.20780268	Eh
Nuclear Repulsion	1699.19451498	Eh
Electronic Energy	-2688.40231765	Eh
One Electron Energy	-4721.22579693	Eh
Two Electron Energy	2032.82347928	Eh
Potential Energy	-1974.24476054	Eh
Kinetic Energy	985.03695786	Eh
Virial Ratio	2.00423420
Dispersion correction	-0.016167628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.12883	-19.00459	0.12424
y	-10.78894	11.77813	0.98919
z	-6.10168	5.89208	-0.20960
μ [Debye]			2.58949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20780268	Eh
Final Single Point Energy	-989.2239703
CPCM Dielectric	-0.02486872	Eh
Nuclear Repulsion	1699.19451498	Eh
Dispersion correction	-0.016167628	Eh

Report data

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