benalaxyl_CONF58_water

Title:	benalaxyl_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380856
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
benalaxyl_CONF58_water
O	3.214707	0.446443	-1.326776
O	1.449744	1.816245	0.481179
O	4.241264	0.373845	0.649297
N	0.860976	-0.275255	-0.078081
C	2.147884	-0.794585	0.382637
C	-0.155209	-1.211762	-0.438632
C	-0.172657	-1.714905	-1.748313
C	-1.098269	-1.618028	0.510121
C	0.635994	1.057581	-0.034022
C	-0.624152	1.586678	-0.687983
C	2.204750	-1.077607	1.873556
C	3.301904	0.099863	-0.057262
C	-1.153336	-2.635199	-2.093525
C	-2.063388	-2.547526	0.122229
C	-1.809057	1.635109	0.243086
C	0.828956	-1.270851	-2.770442
C	-1.148080	-1.105116	1.919182
C	-2.093115	-3.053788	-1.162370
C	-2.973455	0.940607	-0.066294
C	-1.760571	2.377914	1.420463
C	-4.070037	0.982942	0.783727
C	-2.853372	2.417884	2.273905
C	-4.011932	1.719152	1.958915
C	4.236491	1.296629	-1.845422
H	2.299002	-1.742689	-0.144605
H	-0.880375	1.002962	-1.572527
H	-0.385800	2.595664	-1.029465
H	3.169332	-1.505478	2.140868
H	2.049130	-0.179915	2.469940
H	1.447309	-1.809475	2.144883
H	-1.183419	-3.025324	-3.103193
H	-2.804269	-2.866744	0.845188
H	0.552917	-1.638912	-3.757350
H	0.907721	-0.185798	-2.830405
H	1.828841	-1.648719	-2.551410
H	-0.897347	-1.898120	2.626141
H	-0.476574	-0.273504	2.108466
H	-2.157220	-0.770130	2.160066
H	-2.852112	-3.771709	-1.444823
H	-3.020389	0.352659	-0.975233
H	-0.864575	2.931218	1.674906
H	-4.968079	0.435149	0.529197
H	-2.801269	2.998559	3.185747
H	-4.864730	1.751746	2.624377
H	5.211168	0.810006	-1.825548
H	4.289274	2.236025	-1.295521
H	3.960146	1.501709	-2.875319

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	C24	1.426833
O1	C12	1.318858
O2	C9	1.226047
O3	C12	1.206934
N4	C5	1.462223
N4	C6	1.428172
N4	C9	1.352409
C5	H25	1.095318
C5	C11	1.518609
C5	C12	1.524897
C6	C7	1.403111
C6	C8	1.398051
C7	C16	1.498386
C7	C13	1.388468
C8	C14	1.394949
C8	C17	1.500338
C9	C10	1.515116
C10	C15	1.507725
C10	H26	1.090318
C10	H27	1.091547
C11	H28	1.088553
C11	H30	1.087642
C11	H29	1.088918
C13	C18	1.387606
C13	H31	1.082835
C14	H32	1.083270
C14	C18	1.381079
C15	C20	1.392956
C15	C19	1.390637
C16	H34	1.089559
C16	H33	1.088877
C16	H35	1.091114
C17	H37	1.085508
C17	H36	1.091565
C17	H38	1.090231
C18	H39	1.082251
C19	C21	1.388099
C19	H40	1.083539
C20	C22	1.387146
C20	H41	1.083372
C21	H42	1.082286
C21	C23	1.387965
C22	H43	1.082291
C22	C23	1.389139
C23	H44	1.082204
C24	H46	1.089790
C24	H45	1.089583
C24	H47	1.085869

Solvation input


CPCM Dielectric	-0.03667653Eh
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	-1056.53701422	Eh
Nuclear Repulsion	2187.28934910	Eh
Electronic Energy	-3243.82636332	Eh
One Electron Energy	-5784.19315734	Eh
Two Electron Energy	2540.36679402	Eh
Potential Energy	-2108.43553206	Eh
Kinetic Energy	1051.89851783	Eh
Virial Ratio	2.00440964
Dispersion correction	-0.030442795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17884	0.43591	-1.74292
y	-4.27807	2.60350	-1.67457
z	-0.96800	-0.60644	-1.57444
μ [Debye]			7.33203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53701422	Eh
Final Single Point Energy	-1056.56745702
CPCM Dielectric	-0.03667653	Eh
Nuclear Repulsion	2187.2893491	Eh
Dispersion correction	-0.030442795	Eh

Report data

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