benalaxyl_CONF62_octanol

Title:	benalaxyl_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380880
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_CONF62_octanol
O	3.479197	1.287250	-0.950693
O	0.467164	1.626379	-0.285150
O	2.903797	0.465882	1.042108
N	0.614653	-0.609792	-0.319025
C	1.924392	-0.475806	-0.956762
C	-0.029567	-1.880805	-0.244257
C	-0.696734	-2.352768	-1.384292
C	0.013870	-2.624898	0.935416
C	-0.044399	0.545758	-0.042600
C	-1.409462	0.427176	0.609954
C	2.671679	-1.801413	-1.042760
C	2.787475	0.489775	-0.156924
C	-1.319592	-3.592405	-1.324874
C	-0.624218	-3.865423	0.955224
C	-2.117791	1.747689	0.677744
C	-0.744292	-1.544261	-2.646416
C	0.691854	-2.136085	2.179765
C	-1.282141	-4.347067	-0.160942
C	-3.144996	2.043712	-0.211430
C	-1.750066	2.706580	1.618873
C	-3.791297	3.273016	-0.168087
C	-2.392163	3.934528	1.665585
C	-3.413852	4.223410	0.768804
C	4.377979	2.208462	-0.334426
H	1.805882	-0.074720	-1.967541
H	-1.262459	0.018834	1.615445
H	-2.022357	-0.307528	0.084261
H	2.147673	-2.519781	-1.671647
H	3.649277	-1.633426	-1.496093
H	2.826486	-2.248630	-0.061099
H	-1.840242	-3.970807	-2.196060
H	-0.600049	-4.457535	1.862401
H	0.231231	-1.491796	-3.135514
H	-1.434716	-1.988464	-3.362418
H	-1.071367	-0.516809	-2.475847
H	1.342294	-1.283590	2.004762
H	-0.046315	-1.839963	2.928953
H	1.291646	-2.928976	2.628395
H	-1.769982	-5.312839	-0.127195
H	-3.448083	1.306907	-0.946471
H	-0.956981	2.491707	2.325139
H	-4.589627	3.485832	-0.867578
H	-2.093767	4.669760	2.402151
H	-3.913219	5.183203	0.803634
H	4.822973	2.779708	-1.144834
H	5.165959	1.695166	0.217210
H	3.851496	2.888903	0.335154

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	1.426964
O1	C12	1.320801
O2	C9	1.219946
O3	C12	1.204898
N4	C5	1.462900
N4	C9	1.358696
N4	C6	1.426914
C5	H25	1.093887
C5	C12	1.522169
C5	C11	1.524161
C6	C8	1.395417
C6	C7	1.402691
C7	C13	1.388590
C7	C16	1.499634
C8	C17	1.499001
C8	C14	1.395153
C9	C10	1.517658
C10	C15	1.500027
C10	H27	1.091688
C10	H26	1.095155
C11	H30	1.089783
C11	H28	1.089098
C11	H29	1.090609
C13	C18	1.387680
C13	H31	1.083157
C14	H32	1.083582
C14	C18	1.382270
C15	C19	1.390471
C15	C20	1.392989
C16	H35	1.091664
C16	H34	1.089339
C16	H33	1.092527
C17	H36	1.086483
C17	H38	1.090732
C17	H37	1.092641
C18	H39	1.082517
C19	H40	1.083987
C19	C21	1.389522
C20	H41	1.083497
C20	C22	1.386480
C21	C23	1.386895
C21	H42	1.082548
C22	C23	1.389790
C22	H43	1.082652
C23	H44	1.082489
C24	H45	1.086786
C24	H47	1.090193
C24	H46	1.090269

Solvation input


CPCM Dielectric	-0.03154264Eh
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	-1056.54993353	Eh
Nuclear Repulsion	2114.13805063	Eh
Electronic Energy	-3170.68798417	Eh
One Electron Energy	-5638.66026381	Eh
Two Electron Energy	2467.97227965	Eh
Potential Energy	-2108.41883317	Eh
Kinetic Energy	1051.86889964	Eh
Virial Ratio	2.00445021
Dispersion correction	-0.026336358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.28252	-2.41195	-0.12942
y	-5.84265	4.15515	-1.68751
z	-2.04605	1.23851	-0.80755
μ [Debye]			4.76650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54993353	Eh
Final Single Point Energy	-1056.57626989
CPCM Dielectric	-0.03154264	Eh
Nuclear Repulsion	2114.13805063	Eh
Dispersion correction	-0.026336358	Eh

Report data

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