benalaxyl_CONF30_octanol

Title:	benalaxyl_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380888
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_CONF30_octanol
O	1.972763	1.500135	-1.045681
O	1.738917	0.837144	1.724653
O	3.988146	0.739287	-0.471930
N	0.821470	-0.612888	0.279441
C	2.107720	-0.767442	-0.397901
C	-0.229615	-1.508065	-0.076780
C	-0.949456	-1.274028	-1.258146
C	-0.506887	-2.614960	0.734768
C	0.749584	0.232357	1.337953
C	-0.610601	0.474186	1.962096
C	3.025566	-1.777406	0.269442
C	2.801539	0.574067	-0.600431
C	-1.950073	-2.170110	-1.612619
C	-1.522369	-3.486126	0.343137
C	-1.465062	1.315945	1.047552
C	-0.680943	-0.083999	-2.126893
C	0.202141	-2.894263	2.028842
C	-2.236474	-3.270942	-0.820454
C	-1.038416	2.585701	0.661765
C	-2.674364	0.836611	0.556814
C	-1.805996	3.356975	-0.197736
C	-3.444022	1.607201	-0.304206
C	-3.011184	2.868479	-0.686014
C	2.492137	2.812383	-1.232504
H	1.883872	-1.135037	-1.404768
H	-0.438175	0.992404	2.906145
H	-1.125524	-0.456323	2.198747
H	3.317399	-1.468016	1.272042
H	2.531751	-2.746734	0.332256
H	3.929595	-1.918403	-0.321107
H	-2.519766	-1.996266	-2.517270
H	-1.748495	-4.344574	0.964561
H	0.236487	-0.200661	-2.707322
H	-1.491937	0.055629	-2.839663
H	-0.582309	0.830789	-1.547215
H	1.077487	-2.273250	2.197032
H	-0.469581	-2.743529	2.876663
H	0.529389	-3.933685	2.070812
H	-3.021182	-3.958275	-1.109871
H	-0.099084	2.977327	1.034769
H	-3.017085	-0.150316	0.843249
H	-1.463239	4.342680	-0.485774
H	-4.382326	1.218279	-0.678846
H	-3.609603	3.469686	-1.358592
H	2.881926	3.223005	-0.300403
H	1.656449	3.421207	-1.567599
H	3.275050	2.833779	-1.991557

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	C24	1.423604
O1	C12	1.320121
O2	C9	1.222327
O3	C12	1.204926
N4	C5	1.461889
N4	C6	1.425838
N4	C9	1.356486
C5	C11	1.519150
C5	H25	1.094996
C5	C12	1.523827
C6	C8	1.400252
C6	C7	1.403057
C7	C13	1.389190
C7	C16	1.497661
C8	C14	1.394098
C8	C17	1.501785
C9	C10	1.515961
C10	C15	1.508328
C10	H27	1.089494
C10	H26	1.090646
C11	H30	1.088989
C11	H28	1.089080
C11	H29	1.089677
C13	C18	1.386139
C13	H31	1.083128
C14	C18	1.382098
C14	H32	1.083621
C15	C19	1.393965
C15	C20	1.390322
C16	H34	1.088691
C16	H35	1.087471
C16	H33	1.091873
C17	H37	1.092123
C17	H36	1.086359
C17	H38	1.090528
C18	H39	1.082569
C19	C21	1.386645
C19	H40	1.083904
C20	C22	1.388358
C20	H41	1.083295
C21	C23	1.389072
C21	H42	1.082618
C22	C23	1.387065
C22	H43	1.082603
C23	H44	1.082551
C24	H47	1.090675
C24	H46	1.086890
C24	H45	1.090577

Solvation input


CPCM Dielectric	-0.02957923Eh
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	-1056.54844868	Eh
Nuclear Repulsion	2220.48831514	Eh
Electronic Energy	-3277.03676382	Eh
One Electron Energy	-5850.37602984	Eh
Two Electron Energy	2573.33926602	Eh
Potential Energy	-2108.43973953	Eh
Kinetic Energy	1051.89129086	Eh
Virial Ratio	2.00442741
Dispersion correction	-0.031636416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56256	0.31151	-2.25104
y	-3.56758	2.62495	-0.94263
z	-2.03813	1.04968	-0.98845
μ [Debye]			6.69260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54844868	Eh
Final Single Point Energy	-1056.58008509
CPCM Dielectric	-0.02957923	Eh
Nuclear Repulsion	2220.48831514	Eh
Dispersion correction	-0.031636416	Eh

Report data

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