benalaxyl_CONF63_octanol

Title:	benalaxyl_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380879
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_CONF63_octanol
O	3.474831	1.292520	-0.933551
O	0.440347	1.620275	-0.356799
O	2.843529	0.505423	1.057004
N	0.604331	-0.613614	-0.353130
C	1.930689	-0.479914	-0.952474
C	-0.029516	-1.888377	-0.267509
C	-0.659674	-2.392531	-1.414263
C	-0.010486	-2.606141	0.929161
C	-0.070846	0.539537	-0.115189
C	-1.458464	0.415002	0.484133
C	2.690142	-1.799894	-0.989211
C	2.763597	0.505934	-0.144892
C	-1.272123	-3.636756	-1.344056
C	-0.636451	-3.852265	0.959677
C	-2.128732	1.747341	0.636336
C	-0.674023	-1.612543	-2.694732
C	0.630740	-2.082979	2.178834
C	-1.259448	-4.364904	-0.162782
C	-3.133376	2.141497	-0.240205
C	-1.748047	2.617517	1.655108
C	-3.749021	3.379558	-0.103924
C	-2.359392	3.854087	1.794225
C	-3.362231	4.239978	0.913058
C	4.361677	2.217469	-0.304713
H	1.838739	-0.098158	-1.973329
H	-1.369531	-0.078189	1.456870
H	-2.068884	-0.253755	-0.127188
H	2.819856	-2.223335	0.006429
H	2.188777	-2.536246	-1.614901
H	3.678672	-1.634349	-1.417718
H	-1.764247	-4.039242	-2.220991
H	-0.629899	-4.423180	1.880652
H	0.318798	-1.551710	-3.146487
H	-1.328073	-2.083141	-3.427308
H	-1.024068	-0.587522	-2.558261
H	-0.128141	-1.794924	2.910129
H	1.242812	-2.853210	2.649668
H	1.262849	-1.217043	2.003129
H	-1.738925	-5.334536	-0.120689
H	-3.443094	1.475268	-1.037283
H	-0.969375	2.324645	2.349804
H	-4.531311	3.669328	-0.793848
H	-2.052572	4.519295	2.591334
H	-3.840380	5.205001	1.021963
H	3.819755	2.919255	0.329218
H	4.843634	2.764103	-1.110222
H	5.120813	1.706731	0.287323

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	1.427398
O1	C12	1.321573
O2	C9	1.219708
O3	C12	1.204551
N4	C5	1.461614
N4	C9	1.357290
N4	C6	1.426224
C5	H25	1.093772
C5	C12	1.522439
C5	C11	1.523307
C6	C8	1.395552
C6	C7	1.402254
C7	C13	1.388567
C7	C16	1.499396
C8	C17	1.498850
C8	C14	1.394844
C9	C10	1.516634
C10	C15	1.499184
C10	H26	1.094241
C10	H27	1.092503
C11	H28	1.089691
C11	H29	1.088609
C11	H30	1.090053
C13	C18	1.387721
C13	H31	1.083142
C14	H32	1.083597
C14	C18	1.382331
C15	C19	1.390321
C15	C20	1.392847
C16	H35	1.091707
C16	H34	1.088996
C16	H33	1.092464
C17	H38	1.086407
C17	H37	1.090675
C17	H36	1.092551
C18	H39	1.082523
C19	H40	1.084029
C19	C21	1.389383
C20	H41	1.083839
C20	C22	1.386435
C21	C23	1.387149
C21	H42	1.082562
C22	C23	1.389623
C22	H43	1.082600
C23	H44	1.082477
C24	H45	1.089978
C24	H47	1.089792
C24	H46	1.086249

Solvation input


CPCM Dielectric	-0.03218317Eh
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	-1056.55049023	Eh
Nuclear Repulsion	2114.76316217	Eh
Electronic Energy	-3171.31365240	Eh
One Electron Energy	-5639.93634930	Eh
Two Electron Energy	2468.62269690	Eh
Potential Energy	-2108.44019644	Eh
Kinetic Energy	1051.88970621	Eh
Virial Ratio	2.00443087
Dispersion correction	-0.026308499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43329	-2.52479	-0.09150
y	-5.91076	4.17803	-1.73273
z	-1.87651	1.07263	-0.80388
μ [Debye]			4.86073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.55049023	Eh
Final Single Point Energy	-1056.57679873
CPCM Dielectric	-0.03218317	Eh
Nuclear Repulsion	2114.76316217	Eh
Dispersion correction	-0.026308499	Eh

Report data

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