benalaxyl_CONF70_octanol

Title:	benalaxyl_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380876
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_CONF70_octanol
O	3.496056	1.291199	-0.715375
O	0.395483	1.621759	-0.807953
O	2.449833	0.714128	1.169931
N	0.553651	-0.595495	-0.533297
C	1.972014	-0.489388	-0.872546
C	-0.069614	-1.875286	-0.441335
C	-0.427655	-2.527396	-1.627180
C	-0.287976	-2.458066	0.809925
C	-0.154125	0.561693	-0.550977
C	-1.635168	0.499462	-0.244609
C	2.731609	-1.789213	-0.635487
C	2.623909	0.587014	-0.015397
C	-1.007549	-3.788209	-1.541910
C	-0.873693	-3.721236	0.854000
C	-2.108406	1.746942	0.446842
C	-0.183054	-1.892671	-2.963679
C	0.043207	-1.745403	2.085309
C	-1.227685	-4.382739	-0.309019
C	-3.101378	2.544858	-0.108055
C	-1.570912	2.107693	1.681806
C	-3.557305	3.677016	0.557256
C	-2.021011	3.236853	2.347099
C	-3.018932	4.025787	1.786608
C	4.254810	2.274635	-0.011787
H	2.082473	-0.206075	-1.923295
H	-1.886646	-0.376710	0.353348
H	-2.163157	0.370227	-1.194822
H	2.668976	-2.116477	0.402521
H	2.366504	-2.592740	-1.273358
H	3.783868	-1.640094	-0.878960
H	-1.288963	-4.307600	-2.449741
H	-1.049773	-4.189305	1.814981
H	-0.627306	-2.488146	-3.760952
H	-0.606413	-0.887549	-3.031165
H	0.884349	-1.807006	-3.185593
H	0.906938	-1.090652	1.992955
H	-0.796192	-1.124559	2.412489
H	0.237105	-2.456466	2.888269
H	-1.677873	-5.365802	-0.256100
H	-3.526688	2.279870	-1.068879
H	-0.788956	1.503935	2.130121
H	-4.333672	4.285749	0.111532
H	-1.591848	3.503732	3.304555
H	-3.372957	4.906397	2.307025
H	3.611258	3.052909	0.399565
H	4.925054	2.716438	-0.744015
H	4.843024	1.829674	0.790970

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	1.321547
O1	C24	1.427547
O2	C9	1.221411
O3	C12	1.204767
N4	C9	1.356593
N4	C5	1.462225
N4	C6	1.426458
C5	H25	1.093865
C5	C12	1.522601
C5	C11	1.524049
C6	C7	1.399882
C6	C8	1.397486
C7	C16	1.499645
C7	C13	1.390395
C8	C17	1.498057
C8	C14	1.393056
C9	C10	1.513678
C10	C15	1.502752
C10	H26	1.090170
C10	H27	1.094705
C11	H29	1.088961
C11	H30	1.090305
C11	H28	1.090177
C13	C18	1.386343
C13	H31	1.083106
C14	C18	1.384019
C14	H32	1.083318
C15	C20	1.394338
C15	C19	1.389451
C16	H35	1.093587
C16	H34	1.092729
C16	H33	1.089768
C17	H38	1.089932
C17	H36	1.087777
C17	H37	1.094114
C18	H39	1.082535
C19	H40	1.083647
C19	C21	1.390068
C20	C22	1.385715
C20	H41	1.084880
C21	H42	1.082576
C21	C23	1.386648
C22	H43	1.082648
C22	C23	1.390113
C23	H44	1.082424
C24	H45	1.090449
C24	H47	1.090140
C24	H46	1.086543

Solvation input


CPCM Dielectric	-0.03234931Eh
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	-1056.54926192	Eh
Nuclear Repulsion	2126.08677438	Eh
Electronic Energy	-3182.63603631	Eh
One Electron Energy	-5662.60054323	Eh
Two Electron Energy	2479.96450693	Eh
Potential Energy	-2108.42249163	Eh
Kinetic Energy	1051.87322970	Eh
Virial Ratio	2.00444543
Dispersion correction	-0.026947032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78132	-2.73312	0.04819
y	-5.93335	4.12078	-1.81258
z	-0.87922	0.16572	-0.71349
μ [Debye]			4.95281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54926192	Eh
Final Single Point Energy	-1056.57620896
CPCM Dielectric	-0.03234931	Eh
Nuclear Repulsion	2126.08677438	Eh
Dispersion correction	-0.026947032	Eh

Report data

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