benomyl_CONF67_water

Title:	benomyl_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251802
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_CONF67_water
O	-0.559648	-2.605418	0.769647
O	2.502487	2.744478	0.269604
O	0.474909	3.489317	-0.313567
N	-0.809602	-0.384668	0.359843
N	1.245775	-1.267291	1.034414
N	-1.454745	1.620776	-0.244959
N	0.858788	1.284874	0.291279
C	2.684248	-3.017608	0.001458
C	2.183619	-2.348125	1.274184
C	-2.189725	-0.454841	0.102904
C	3.451378	-2.082382	-0.923311
C	-2.579532	0.826256	-0.278548
C	-0.382664	0.911468	0.136089
C	-0.023727	-1.512070	0.730475
C	-3.125493	-1.476414	0.171059
C	-3.882152	1.144551	-0.609497
C	3.952683	-2.786575	-2.174632
C	-4.438880	-1.162994	-0.159821
C	-4.815557	0.120656	-0.545433
C	1.200388	2.575209	0.047860
C	3.031244	4.052138	0.070149
H	1.842253	-3.464690	-0.534978
H	3.331900	-3.847376	0.299562
H	3.021911	-1.917913	1.821990
H	1.724383	-3.083384	1.934420
H	2.815917	-1.241419	-1.214842
H	4.298252	-1.651717	-0.380416
H	1.593073	-0.324493	0.875221
H	-2.867973	-2.478821	0.466519
H	-4.156003	2.148041	-0.904544
H	4.625241	-3.609429	-1.925170
H	3.125524	-3.202634	-2.752810
H	4.497785	-2.103351	-2.826901
H	-5.184749	-1.944677	-0.114597
H	-5.847139	0.324184	-0.797702
H	2.572826	4.780284	0.739406
H	4.091326	3.981782	0.297473
H	2.911047	4.383988	-0.961199
H	-1.396422	2.604081	-0.470743

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	1.218259
O2	C21	1.424549
O2	C20	1.331647
O3	C20	1.221697
N4	C14	1.423377
N4	C10	1.405589
N4	C13	1.382863
N5	C9	1.450946
N5	C14	1.328131
N5	H28	1.017264
N6	C12	1.377511
N6	C13	1.340773
N6	H39	1.010578
N7	C20	1.356801
N7	C13	1.305649
C8	C9	1.522717
C8	C11	1.522608
C8	H23	1.093999
C8	H22	1.093893
C9	H24	1.089912
C9	H25	1.089686
C10	C12	1.392359
C10	C15	1.387054
C11	C17	1.520855
C11	H27	1.094259
C11	H26	1.093627
C12	C16	1.381180
C15	C18	1.390215
C15	H29	1.076305
C16	C19	1.386979
C16	H30	1.081221
C17	H31	1.091629
C17	H32	1.091598
C17	H33	1.090590
C18	C19	1.392243
C18	H34	1.081385
C19	H35	1.081307
C21	H38	1.090069
C21	H36	1.090068
C21	H37	1.086462

Solvation input


CPCM Dielectric	-0.03055389Eh
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	-989.19893824	Eh
Nuclear Repulsion	1699.44730851	Eh
Electronic Energy	-2688.64624675	Eh
One Electron Energy	-4721.76489129	Eh
Two Electron Energy	2033.11864454	Eh
Potential Energy	-1974.22864895	Eh
Kinetic Energy	985.02971071	Eh
Virial Ratio	2.00423259
Dispersion correction	-0.016191361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.83236	-19.71920	0.11316
y	-10.06256	11.12594	1.06339
z	-5.99566	5.76038	-0.23529
μ [Debye]			2.78319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19893824	Eh
Final Single Point Energy	-989.2151296
CPCM Dielectric	-0.03055389	Eh
Nuclear Repulsion	1699.44730851	Eh
Dispersion correction	-0.016191361	Eh

Report data

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