benalaxyl_CONF97_octanol

Title:	benalaxyl_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380868
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_CONF97_octanol
O	2.618047	0.567882	0.948213
O	0.448239	1.613712	-0.665743
O	3.553515	1.282831	-0.947842
N	0.617691	-0.618255	-0.517484
C	1.975219	-0.521568	-1.054865
C	-0.042803	-1.882716	-0.473608
C	-0.585418	-2.391618	-1.661976
C	-0.127739	-2.591096	0.727253
C	-0.071930	0.545451	-0.390352
C	-1.498814	0.457250	0.115476
C	2.742508	-1.832223	-0.925322
C	2.776006	0.571421	-0.363075
C	-1.219370	-3.627416	-1.628032
C	-0.771294	-3.827723	0.719923
C	-2.008798	1.800191	0.547943
C	-0.469654	-1.647673	-2.959257
C	0.421822	-2.066848	2.020100
C	-1.311272	-4.343394	-0.443955
C	-1.645183	2.318023	1.788316
C	-2.830062	2.557399	-0.279029
C	-2.094051	3.565663	2.194302
C	-3.283982	3.806806	0.124388
C	-2.916053	4.315027	1.361799
C	3.302814	1.573320	1.692990
H	1.940801	-0.239477	-2.111564
H	-1.564905	-0.258224	0.937473
H	-2.125390	0.046963	-0.682472
H	3.763049	-1.689240	-1.280805
H	2.788727	-2.182233	0.105689
H	2.299116	-2.617688	-1.535330
H	-1.646350	-4.031666	-2.537778
H	-0.847693	-4.389141	1.643640
H	-0.620019	-0.573033	-2.854376
H	0.514426	-1.790332	-3.413222
H	-1.204137	-2.008490	-3.678218
H	1.001746	-1.156641	1.897671
H	-0.385202	-1.854366	2.724889
H	1.064555	-2.809466	2.495252
H	-1.807534	-5.305355	-0.431097
H	-1.005432	1.740660	2.446333
H	-3.121482	2.168748	-1.247751
H	-1.802122	3.954178	3.161654
H	-3.925015	4.382955	-0.530621
H	-3.268642	5.288493	1.677588
H	3.079614	1.376651	2.737948
H	2.941633	2.568512	1.431411
H	4.381178	1.528159	1.541642

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	1.320772
O1	C24	1.426360
O2	C9	1.219671
O3	C12	1.205229
N4	C9	1.358658
N4	C5	1.463219
N4	C6	1.427249
C5	C12	1.521334
C5	H25	1.094245
C5	C11	1.524247
C6	C8	1.396812
C6	C7	1.402010
C7	C16	1.499931
C7	C13	1.389332
C8	C17	1.499435
C8	C14	1.394081
C9	C10	1.516456
C10	C15	1.500201
C10	H27	1.094374
C10	H26	1.091765
C11	H29	1.089783
C11	H30	1.088881
C11	H28	1.090099
C13	H31	1.083221
C13	C18	1.386762
C14	C18	1.382789
C14	H32	1.083642
C15	C20	1.389864
C15	C19	1.392441
C16	H34	1.093092
C16	H35	1.089293
C16	H33	1.090165
C17	H36	1.086176
C17	H38	1.091035
C17	H37	1.092320
C18	H39	1.082502
C19	H40	1.084258
C19	C21	1.386691
C20	H41	1.083696
C20	C22	1.389175
C21	C23	1.389351
C21	H42	1.082560
C22	C23	1.387388
C22	H43	1.082547
C23	H44	1.082441
C24	H45	1.086478
C24	H47	1.089869
C24	H46	1.090542

Solvation input


CPCM Dielectric	-0.03446429Eh
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	-1056.54873951	Eh
Nuclear Repulsion	2132.65193595	Eh
Electronic Energy	-3189.20067546	Eh
One Electron Energy	-5675.09128718	Eh
Two Electron Energy	2485.89061172	Eh
Potential Energy	-2108.43168666	Eh
Kinetic Energy	1051.88294714	Eh
Virial Ratio	2.00443566
Dispersion correction	-0.027050375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58989	-1.54738	-0.95749
y	-7.32742	4.93453	-2.39288
z	2.46424	-1.50424	0.96001
μ [Debye]			6.99076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54873951	Eh
Final Single Point Energy	-1056.57578989
CPCM Dielectric	-0.03446429	Eh
Nuclear Repulsion	2132.65193595	Eh
Dispersion correction	-0.027050375	Eh

Report data

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