benomyl_CONF6_water

Title:	benomyl_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251808
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_CONF6_water
O	-0.901604	-2.759481	-0.531346
O	2.572449	2.268972	0.281360
O	0.573189	3.251142	0.501553
N	-0.992962	-0.501305	-0.291429
N	1.040173	-1.587412	-0.627413
N	-1.519978	1.582683	0.140135
N	0.802373	1.004221	-0.016552
C	3.060902	-2.632831	0.316518
C	1.944681	-2.718261	-0.713773
C	-2.395538	-0.429190	-0.255709
C	3.993413	-1.440650	0.132459
C	-2.710237	0.899640	0.016900
C	-0.478950	0.758541	-0.044857
C	-0.273353	-1.716418	-0.488314
C	-3.406501	-1.359677	-0.444433
C	-4.010068	1.355099	0.118797
C	5.110022	-1.414457	1.164908
C	-4.717486	-0.908098	-0.343893
C	-5.019700	0.422278	-0.066123
C	1.241694	2.254796	0.272589
C	3.208254	3.507865	0.577870
H	3.643679	-3.555142	0.243439
H	2.627702	-2.619106	1.320899
H	1.377741	-3.635394	-0.572546
H	2.372189	-2.762028	-1.718779
H	4.422474	-1.471488	-0.873394
H	3.437272	-0.500760	0.198122
H	1.423252	-0.650573	-0.511182
H	-3.206863	-2.394951	-0.661412
H	-4.224289	2.393262	0.331725
H	5.771145	-0.560684	1.013008
H	4.709710	-1.343866	2.177868
H	5.720157	-2.317923	1.114228
H	-5.521660	-1.616776	-0.487130
H	-6.052526	0.734201	0.005201
H	4.275972	3.309936	0.544825
H	2.966688	4.273661	-0.159470
H	2.945624	3.869848	1.572123
H	-1.401571	2.566158	0.339160

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	1.218414
O2	C21	1.423735
O2	C20	1.330859
O3	C20	1.221486
N4	C14	1.425868
N4	C10	1.404883
N4	C13	1.382830
N5	C9	1.450659
N5	C14	1.327155
N5	H28	1.018787
N6	C12	1.377843
N6	C13	1.340586
N6	H39	1.010373
N7	C20	1.356666
N7	C13	1.304971
C8	C11	1.524713
C8	C9	1.521429
C8	H23	1.093907
C8	H22	1.093447
C9	H25	1.093031
C9	H24	1.087428
C10	C12	1.392530
C10	C15	1.386892
C11	C17	1.521004
C11	H27	1.094074
C11	H26	1.093976
C12	C16	1.381082
C15	C18	1.390221
C15	H29	1.076442
C16	C19	1.386978
C16	H30	1.081208
C17	H32	1.091476
C17	H33	1.091368
C17	H31	1.090452
C18	C19	1.392261
C18	H34	1.081405
C19	H35	1.081255
C21	H38	1.090204
C21	H37	1.090169
C21	H36	1.086411

Solvation input


CPCM Dielectric	-0.02969685Eh
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	-989.19725489	Eh
Nuclear Repulsion	1702.48672571	Eh
Electronic Energy	-2691.68398060	Eh
One Electron Energy	-4727.79297213	Eh
Two Electron Energy	2036.10899153	Eh
Potential Energy	-1974.22842355	Eh
Kinetic Energy	985.03116866	Eh
Virial Ratio	2.00422940
Dispersion correction	-0.016487418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.83944	-23.58659	0.25285
y	-6.06691	7.15963	1.09272
z	3.65321	-3.54364	0.10957
μ [Debye]			2.86443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19725489	Eh
Final Single Point Energy	-989.21374231
CPCM Dielectric	-0.02969685	Eh
Nuclear Repulsion	1702.48672571	Eh
Dispersion correction	-0.016487418	Eh

Report data

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