benalaxyl_CONF64_octanol

Title:	benalaxyl_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380878
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_CONF64_octanol
O	3.563023	1.261675	-0.575290
O	0.464684	1.650533	-0.925927
O	2.367735	0.739192	1.234942
N	0.567229	-0.559769	-0.572286
C	2.006198	-0.478769	-0.824305
C	-0.082503	-1.829604	-0.498474
C	-0.376190	-2.502046	-1.690254
C	-0.398698	-2.377369	0.748086
C	-0.119270	0.607338	-0.672846
C	-1.617262	0.590029	-0.456347
C	2.729715	-1.789946	-0.541123
C	2.622715	0.590809	0.067040
C	-0.992395	-3.746780	-1.614625
C	-1.018051	-3.624545	0.781938
C	-2.083313	1.748027	0.386736
C	-0.030826	-1.912620	-3.025228
C	-0.135345	-1.640692	2.025556
C	-1.310496	-4.306007	-0.387066
C	-3.221137	2.465260	0.032165
C	-1.426509	2.084089	1.570010
C	-3.700209	3.488209	0.841659
C	-1.899893	3.106940	2.377545
C	-3.041507	3.812421	2.018110
C	4.294501	2.240260	0.163436
H	2.183937	-0.199667	-1.866549
H	-1.958847	-0.345900	-0.012973
H	-2.084890	0.639734	-1.444401
H	2.588348	-2.124892	0.485918
H	2.403556	-2.584255	-1.210378
H	3.798645	-1.652998	-0.707009
H	-1.225601	-4.282337	-2.526705
H	-1.272044	-4.064117	1.738948
H	-0.455617	-2.510458	-3.830875
H	-0.405748	-0.894742	-3.144186
H	1.048599	-1.878157	-3.190814
H	-0.913769	-0.896431	2.216031
H	-0.139510	-2.325285	2.873136
H	0.815176	-1.111539	2.020023
H	-1.789376	-5.275754	-0.341790
H	-3.745564	2.223064	-0.884896
H	-0.531868	1.551371	1.871739
H	-4.588944	4.032329	0.548035
H	-1.373319	3.354030	3.290617
H	-3.411014	4.609970	2.649853
H	3.641050	3.034622	0.524965
H	5.016229	2.661055	-0.531726
H	4.825320	1.796329	1.006433

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	1.321676
O1	C24	1.427727
O2	C9	1.222010
O3	C12	1.204586
N4	C5	1.463115
N4	C9	1.357767
N4	C6	1.428314
C5	H25	1.093509
C5	C12	1.522690
C5	C11	1.524091
C6	C8	1.397833
C6	C7	1.399561
C7	C16	1.499618
C7	C13	1.390968
C8	C17	1.497991
C8	C14	1.392908
C9	C10	1.513655
C10	H27	1.094256
C10	H26	1.090515
C10	C15	1.506304
C11	H28	1.089489
C11	H30	1.090360
C11	H29	1.088673
C13	C18	1.385938
C13	H31	1.083096
C14	C18	1.384372
C14	H32	1.083330
C15	C20	1.394441
C15	C19	1.390966
C16	H35	1.092595
C16	H34	1.091235
C16	H33	1.089461
C17	H37	1.089531
C17	H38	1.087899
C17	H36	1.093686
C18	H39	1.082490
C19	C21	1.389682
C19	H40	1.083828
C20	C22	1.386517
C20	H41	1.084072
C21	H42	1.082650
C21	C23	1.386737
C22	H43	1.082605
C22	C23	1.389309
C23	H44	1.082460
C24	H46	1.086835
C24	H45	1.090281
C24	H47	1.090636

Solvation input


CPCM Dielectric	-0.03130909Eh
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	-1056.54892029	Eh
Nuclear Repulsion	2130.16112395	Eh
Electronic Energy	-3186.71004424	Eh
One Electron Energy	-5670.68233584	Eh
Two Electron Energy	2483.97229160	Eh
Potential Energy	-2108.40449144	Eh
Kinetic Energy	1051.85557115	Eh
Virial Ratio	2.00446197
Dispersion correction	-0.027278474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70510	-2.64182	0.06329
y	-5.97630	4.14977	-1.82653
z	-0.63706	-0.03465	-0.67171
μ [Debye]			4.94927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54892029	Eh
Final Single Point Energy	-1056.57619876
CPCM Dielectric	-0.03130909	Eh
Nuclear Repulsion	2130.16112395	Eh
Dispersion correction	-0.027278474	Eh

Report data

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