benalaxyl_CONF9_octanol

Title:	benalaxyl_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380871
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_CONF9_octanol
O	3.876563	0.818644	-0.731697
O	1.757501	1.060855	1.548194
O	1.896435	1.640010	-1.335861
N	0.768717	-0.466445	0.237610
C	2.010157	-0.624892	-0.516046
C	-0.282436	-1.397384	-0.008491
C	-1.068041	-1.240210	-1.160263
C	-0.497627	-2.460547	0.875942
C	0.753796	0.425151	1.260364
C	-0.558110	0.656565	1.985226
C	2.992825	-1.573602	0.153405
C	2.565674	0.749686	-0.878084
C	-2.070679	-2.167591	-1.411234
C	-1.522321	-3.362455	0.590945
C	-1.585917	1.297663	1.088636
C	-0.867884	-0.094321	-2.102790
C	0.290823	-2.672249	2.136841
C	-2.299718	-3.223636	-0.543163
C	-1.337378	2.545322	0.519491
C	-2.786135	0.656923	0.803133
C	-2.271758	3.138250	-0.316730
C	-3.721961	1.247410	-0.034491
C	-3.467185	2.489261	-0.598013
C	4.511425	2.042120	-1.098463
H	1.731147	-1.067675	-1.477460
H	-0.335802	1.307648	2.831597
H	-0.951034	-0.271964	2.400072
H	3.856195	-1.752110	-0.486005
H	3.346465	-1.200885	1.113402
H	2.514926	-2.540302	0.312406
H	-2.689059	-2.051627	-2.293014
H	-1.702752	-4.186218	1.271609
H	-0.024610	-0.265172	-2.776631
H	-1.751056	0.041577	-2.725485
H	-0.676472	0.838587	-1.577881
H	1.143350	-2.007279	2.245896
H	-0.342815	-2.534335	3.015579
H	0.670457	-3.693780	2.183598
H	-3.088403	-3.935554	-0.751078
H	-0.406908	3.059905	0.730380
H	-2.990089	-0.316840	1.232479
H	-2.065283	4.108616	-0.750134
H	-4.649917	0.732769	-0.249312
H	-4.195378	2.949896	-1.253380
H	4.140236	2.877519	-0.504444
H	4.376228	2.263741	-2.157326
H	5.569649	1.902193	-0.894942

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	C12	1.320838
O1	C24	1.426345
O2	C9	1.222452
O3	C12	1.204208
N4	C9	1.356905
N4	C5	1.460916
N4	C6	1.425530
C5	C11	1.521135
C5	H25	1.094632
C5	C12	1.526150
C6	C8	1.399587
C6	C7	1.403017
C7	C13	1.388634
C7	C16	1.497158
C8	C14	1.394510
C8	C17	1.502111
C9	C10	1.516600
C10	C15	1.507072
C10	H27	1.090253
C10	H26	1.090722
C11	H30	1.090036
C11	H28	1.089090
C11	H29	1.088840
C13	C18	1.386087
C13	H31	1.083225
C14	C18	1.381962
C14	H32	1.083718
C15	C19	1.393682
C15	C20	1.390174
C16	H34	1.089133
C16	H35	1.087421
C16	H33	1.092869
C17	H38	1.090795
C17	H37	1.092107
C17	H36	1.086683
C18	H39	1.082626
C19	H40	1.083995
C19	C21	1.387045
C20	C22	1.387825
C20	H41	1.083582
C21	H42	1.082627
C21	C23	1.389011
C22	H43	1.082638
C22	C23	1.387322
C23	H44	1.082569
C24	H46	1.090222
C24	H47	1.086664
C24	H45	1.090198

Solvation input


CPCM Dielectric	-0.02853229Eh
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	-1056.54675335	Eh
Nuclear Repulsion	2203.74546692	Eh
Electronic Energy	-3260.29222028	Eh
One Electron Energy	-5817.80648858	Eh
Two Electron Energy	2557.51426831	Eh
Potential Energy	-2108.43224526	Eh
Kinetic Energy	1051.88549191	Eh
Virial Ratio	2.00443134
Dispersion correction	-0.030755282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.63178	-2.02438	-0.39260
y	-5.41171	3.68680	-1.72491
z	-0.75894	0.37325	-0.38569
μ [Debye]			4.60213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54675335	Eh
Final Single Point Energy	-1056.57750863
CPCM Dielectric	-0.02853229	Eh
Nuclear Repulsion	2203.74546692	Eh
Dispersion correction	-0.030755282	Eh

Report data

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