benomyl_CONF89_water

Title:	benomyl_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251789
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_CONF89_water
O	-0.643892	-2.565326	0.017624
O	2.423362	2.782593	0.266182
O	0.375069	3.621255	-0.068396
N	-0.915124	-0.309705	0.079739
N	1.152536	-1.283429	0.541008
N	-1.579119	1.766381	-0.149443
N	0.760122	1.349421	0.182443
C	2.985436	-2.425348	-0.657508
C	2.124391	-2.356799	0.597023
C	-2.308743	-0.339138	-0.094395
C	4.017431	-3.547937	-0.616196
C	-2.711441	0.986202	-0.235570
C	-0.491397	1.005802	0.044325
C	-0.115261	-1.483165	0.200935
C	-3.246964	-1.360109	-0.118990
C	-4.031559	1.350846	-0.414538
C	5.043601	-3.411145	0.500843
C	-4.577820	-1.000234	-0.297432
C	-4.968078	0.327998	-0.445558
C	1.106073	2.659257	0.109266
C	2.963076	4.099402	0.212568
H	3.493335	-1.465925	-0.797420
H	2.334131	-2.563269	-1.524719
H	2.742094	-2.187278	1.478897
H	1.605765	-3.301322	0.754885
H	3.505037	-4.510393	-0.527426
H	4.537504	-3.570793	-1.576622
H	1.483926	-0.321061	0.561100
H	-2.976091	-2.395652	-0.004923
H	-4.316642	2.388335	-0.521656
H	4.594163	-3.503216	1.490413
H	5.808400	-4.184887	0.425057
H	5.549980	-2.444737	0.457711
H	-5.326880	-1.779820	-0.320951
H	-6.013452	0.567401	-0.583806
H	2.565202	4.732697	1.005638
H	4.034579	3.987988	0.353850
H	2.780813	4.572353	-0.752578
H	-1.532010	2.773136	-0.217071

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	1.218247
O2	C21	1.424132
O2	C20	1.332323
O3	C20	1.221217
N4	C14	1.425299
N4	C10	1.404764
N4	C13	1.382518
N5	C9	1.449056
N5	C14	1.327725
N5	H28	1.018025
N6	C12	1.377770
N6	C13	1.341330
N6	H39	1.010123
N7	C20	1.356727
N7	C13	1.305163
C8	C11	1.525427
C8	C9	1.523137
C8	H22	1.094545
C8	H23	1.093286
C9	H24	1.089952
C9	H25	1.089044
C10	C12	1.392344
C10	C15	1.386811
C11	C17	1.522995
C11	H26	1.093960
C11	H27	1.092436
C12	C16	1.381197
C15	C18	1.390154
C15	H29	1.076445
C16	C19	1.387173
C16	H30	1.081263
C17	H33	1.091890
C17	H31	1.090743
C17	H32	1.090568
C18	C19	1.392280
C18	H34	1.081387
C19	H35	1.081311
C21	H38	1.090142
C21	H36	1.090104
C21	H37	1.086505

Solvation input


CPCM Dielectric	-0.03081144Eh
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	-989.19751857	Eh
Nuclear Repulsion	1675.73870185	Eh
Electronic Energy	-2664.93622043	Eh
One Electron Energy	-4674.31903602	Eh
Two Electron Energy	2009.38281560	Eh
Potential Energy	-1974.22560032	Eh
Kinetic Energy	985.02808175	Eh
Virial Ratio	2.00423281
Dispersion correction	-0.015570117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.31358	-23.17926	0.13431
y	-12.52544	13.56856	1.04312
z	-0.14031	0.21276	0.07245
μ [Debye]			2.67962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19751857	Eh
Final Single Point Energy	-989.21308869
CPCM Dielectric	-0.03081144	Eh
Nuclear Repulsion	1675.73870185	Eh
Dispersion correction	-0.015570117	Eh

Report data

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