benalaxyl_CONF4_octanol

Title:	benalaxyl_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380885
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_CONF4_octanol
O	3.898205	1.094514	-0.891037
O	1.374804	1.861142	0.683379
O	3.527162	-0.215843	0.876923
N	0.781405	-0.191431	0.006861
C	1.913124	-0.166416	-0.919971
C	-0.197953	-1.225921	-0.075811
C	-1.142454	-1.173448	-1.108730
C	-0.194574	-2.265404	0.858695
C	0.594446	0.921802	0.760908
C	-0.608515	0.981674	1.679468
C	2.182966	-1.525832	-1.554133
C	3.174170	0.251166	-0.176393
C	-2.102304	-2.175451	-1.180834
C	-1.179590	-3.245887	0.757417
C	-1.846223	1.417617	0.933640
C	-1.135625	-0.076592	-2.129343
C	0.804052	-2.343472	1.974603
C	-2.125680	-3.202926	-0.251507
C	-1.882099	2.649727	0.282899
C	-2.963275	0.592334	0.868094
C	-3.008514	3.041357	-0.425327
C	-4.093308	0.984689	0.164288
C	-4.117846	2.208371	-0.488883
C	5.140077	1.524943	-0.335021
H	1.722805	0.560771	-1.714927
H	-0.368147	1.704507	2.460846
H	-0.788622	0.025897	2.170460
H	3.062299	-1.455090	-2.195575
H	2.372273	-2.295342	-0.805961
H	1.356322	-1.851466	-2.183546
H	-2.846346	-2.143231	-1.967401
H	-1.197490	-4.054228	1.478851
H	-2.115929	0.023218	-2.593214
H	-0.875999	0.892612	-1.706805
H	-0.422525	-0.283937	-2.931957
H	1.136660	-3.371642	2.120564
H	1.683574	-1.728956	1.800564
H	0.360676	-2.020547	2.919983
H	-2.883995	-3.972986	-0.315218
H	-1.023899	3.309994	0.325549
H	-2.949320	-0.370151	1.365405
H	-3.019803	4.000452	-0.927557
H	-4.953243	0.328440	0.121565
H	-4.997135	2.513445	-1.041737
H	5.821589	0.689974	-0.170912
H	4.988385	2.057442	0.604300
H	5.574837	2.203892	-1.063671

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	1.321431
O1	C24	1.427119
O2	C9	1.223654
O3	C12	1.205062
N4	C9	1.357508
N4	C5	1.463021
N4	C6	1.426936
C5	C12	1.522340
C5	H25	1.094065
C5	C11	1.524135
C6	C8	1.397797
C6	C7	1.400627
C7	C13	1.389432
C7	C16	1.498263
C8	C17	1.499533
C8	C14	1.393507
C9	C10	1.514745
C10	C15	1.509380
C10	H27	1.089505
C10	H26	1.091245
C11	H28	1.090724
C11	H29	1.089837
C11	H30	1.088824
C13	H31	1.083201
C13	C18	1.385605
C14	H32	1.083606
C14	C18	1.383785
C15	C19	1.393860
C15	C20	1.390393
C16	H35	1.093477
C16	H33	1.089098
C16	H34	1.088715
C17	H36	1.090443
C17	H38	1.092980
C17	H37	1.086958
C18	H39	1.082633
C19	H40	1.083641
C19	C21	1.387000
C20	C22	1.387898
C20	H41	1.083462
C21	H42	1.082694
C21	C23	1.388713
C22	H43	1.082579
C22	C23	1.387311
C23	H44	1.082528
C24	H47	1.086701
C24	H46	1.090362
C24	H45	1.090213

Solvation input


CPCM Dielectric	-0.02797430Eh
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	-1056.54845897	Eh
Nuclear Repulsion	2183.88369593	Eh
Electronic Energy	-3240.43215491	Eh
One Electron Energy	-5777.79260241	Eh
Two Electron Energy	2537.36044751	Eh
Potential Energy	-2108.42871347	Eh
Kinetic Energy	1051.88025450	Eh
Virial Ratio	2.00443796
Dispersion correction	-0.030284259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05746	-0.89976	-0.95722
y	-5.00071	3.87074	-1.12997
z	-4.11885	2.95045	-1.16840
μ [Debye]			4.79467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54845897	Eh
Final Single Point Energy	-1056.57874323
CPCM Dielectric	-0.0279743	Eh
Nuclear Repulsion	2183.88369593	Eh
Dispersion correction	-0.030284259	Eh

Report data

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