benalaxyl_CONF35_octanol

Title:	benalaxyl_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380886
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_CONF35_octanol
O	3.466983	-0.016243	0.568945
O	1.372112	1.983446	0.370953
O	3.906493	1.127257	-1.295231
N	0.804245	-0.120783	-0.152555
C	1.858712	-0.116482	-1.168947
C	-0.146749	-1.185254	-0.113997
C	-1.149694	-1.221576	-1.091724
C	-0.054154	-2.170601	0.872061
C	0.637613	1.022653	0.556854
C	-0.488572	1.093564	1.568874
C	2.139551	-1.509276	-1.722316
C	3.169140	0.440647	-0.633878
C	-2.066813	-2.264694	-1.062821
C	-1.000516	-3.193772	0.873640
C	-1.788267	1.477001	0.905687
C	-1.251038	-0.168573	-2.152536
C	0.995913	-2.149508	1.942113
C	-1.996224	-3.244618	-0.085333
C	-2.864732	0.597205	0.887686
C	-1.918769	2.713353	0.275369
C	-4.046323	0.938361	0.244523
C	-3.099239	3.056562	-0.366983
C	-4.165759	2.167109	-0.388566
C	4.689868	0.424339	1.155008
H	1.574624	0.539557	-1.996807
H	-0.201802	1.851960	2.298901
H	-0.610103	0.155981	2.109789
H	2.962177	-1.452945	-2.435460
H	2.416931	-2.215514	-0.940181
H	1.282099	-1.911996	-2.258429
H	-2.850793	-2.302227	-1.809168
H	-0.945429	-3.963014	1.634719
H	-1.152079	0.839780	-1.750496
H	-0.482593	-0.289159	-2.920355
H	-2.214117	-0.223951	-2.657810
H	1.330465	-3.161198	2.173343
H	1.868524	-1.562130	1.670210
H	0.599068	-1.731149	2.871081
H	-2.719908	-4.049701	-0.072824
H	-2.778108	-0.367300	1.373700
H	-1.092134	3.413990	0.284217
H	-4.873311	0.239689	0.236080
H	-3.185908	4.020422	-0.852340
H	-5.086346	2.433066	-0.892297
H	5.553513	0.098477	0.575156
H	4.729389	-0.030784	2.140800
H	4.712403	1.509104	1.260993

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	1.425844
O1	C12	1.320698
O2	C9	1.223589
O3	C12	1.205201
N4	C5	1.464572
N4	C6	1.427927
N4	C9	1.355903
C5	H25	1.093821
C5	C12	1.521155
C5	C11	1.524783
C6	C8	1.397066
C6	C7	1.401131
C7	C13	1.389258
C7	C16	1.498135
C8	C17	1.499365
C8	C14	1.393730
C9	C10	1.515752
C10	C15	1.508658
C10	H27	1.089229
C10	H26	1.091027
C11	H28	1.090166
C11	H29	1.089700
C11	H30	1.088496
C13	C18	1.385899
C13	H31	1.083082
C14	C18	1.383347
C14	H32	1.083517
C15	C20	1.393879
C15	C19	1.390375
C16	H34	1.092975
C16	H35	1.088986
C16	H33	1.090048
C17	H37	1.086459
C17	H36	1.090371
C17	H38	1.093385
C18	H39	1.082605
C19	C21	1.387877
C19	H40	1.083505
C20	H41	1.083649
C20	C22	1.387054
C21	H42	1.082646
C21	C23	1.387403
C22	H43	1.082640
C22	C23	1.388905
C23	H44	1.082570
C24	H47	1.090163
C24	H45	1.090090
C24	H46	1.086501

Solvation input


CPCM Dielectric	-0.03023983Eh
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	-1056.54756348	Eh
Nuclear Repulsion	2194.08385932	Eh
Electronic Energy	-3250.63142280	Eh
One Electron Energy	-5797.65264847	Eh
Two Electron Energy	2547.02122567	Eh
Potential Energy	-2108.43730127	Eh
Kinetic Energy	1051.88973779	Eh
Virial Ratio	2.00442806
Dispersion correction	-0.030656206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91270	-0.41755	-1.33025
y	-7.61173	5.30332	-2.30841
z	0.15615	0.54496	0.70111
μ [Debye]			7.00258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54756348	Eh
Final Single Point Energy	-1056.57821969
CPCM Dielectric	-0.03023983	Eh
Nuclear Repulsion	2194.08385932	Eh
Dispersion correction	-0.030656206	Eh

Report data

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