benalaxyl_CONF69_octanol

Title:	benalaxyl_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380877
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_CONF69_octanol
O	3.584158	1.165328	-0.417061
O	0.519357	1.647732	-0.755271
O	2.361100	0.557518	1.347794
N	0.555879	-0.583303	-0.555150
C	2.000225	-0.532265	-0.779932
C	-0.131590	-1.833493	-0.579879
C	-0.431747	-2.403807	-1.822933
C	-0.470580	-2.468431	0.617659
C	-0.094675	0.607322	-0.573759
C	-1.593863	0.612087	-0.363977
C	2.678579	-1.876581	-0.545162
C	2.627413	0.473273	0.176081
C	-1.081532	-3.632603	-1.849578
C	-1.121571	-3.698302	0.549322
C	-2.034781	1.813413	0.425909
C	-0.049189	-1.722789	-3.102932
C	-0.201184	-1.844629	1.952892
C	-1.423378	-4.277274	-0.670905
C	-1.500233	2.056621	1.690558
C	-3.002333	2.680327	-0.067197
C	-1.927237	3.138752	2.443379
C	-3.435430	3.765024	0.686494
C	-2.899412	3.997299	1.943799
C	4.315801	2.090164	0.386744
H	2.205716	-0.208379	-1.804142
H	-1.939433	-0.300260	0.122675
H	-2.064740	0.617994	-1.351874
H	3.752943	-1.767723	-0.695103
H	2.514820	-2.246870	0.466531
H	2.333021	-2.632569	-1.248303
H	-1.320710	-4.088252	-2.802642
H	-1.392207	-4.205672	1.467445
H	-0.495640	-2.228156	-3.957843
H	-0.370529	-0.681192	-3.136451
H	1.031617	-1.729615	-3.258702
H	0.682024	-1.210509	1.955554
H	-1.044598	-1.223787	2.267463
H	-0.073491	-2.609130	2.718828
H	-1.927304	-5.234696	-0.705421
H	-0.737568	1.399829	2.094679
H	-3.425710	2.508160	-1.049624
H	-1.499599	3.314045	3.422247
H	-4.191568	4.428732	0.287061
H	-3.233982	4.841921	2.532187
H	5.048266	2.546427	-0.273510
H	4.833443	1.590443	1.205704
H	3.665390	2.866415	0.790192

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	1.321408
O1	C24	1.427139
O2	C9	1.221653
O3	C12	1.204546
N4	C5	1.462623
N4	C9	1.356892
N4	C6	1.426955
C5	H25	1.093679
C5	C12	1.522640
C5	C11	1.523964
C6	C7	1.400191
C6	C8	1.397196
C7	C16	1.499511
C7	C13	1.390277
C8	C14	1.393213
C8	C17	1.498182
C9	C10	1.513802
C10	H27	1.094395
C10	H26	1.090241
C10	C15	1.503833
C11	H29	1.089703
C11	H28	1.090225
C11	H30	1.088731
C13	H31	1.083122
C13	C18	1.386265
C14	H32	1.083337
C14	C18	1.383926
C15	C19	1.394356
C15	C20	1.389550
C16	H35	1.091995
C16	H34	1.090554
C16	H33	1.088847
C17	H36	1.087277
C17	H38	1.089690
C17	H37	1.093502
C18	H39	1.082492
C19	C21	1.385669
C19	H40	1.084596
C20	H41	1.083537
C20	C22	1.390033
C21	H42	1.082490
C21	C23	1.389895
C22	H43	1.082497
C22	C23	1.386392
C23	H44	1.082370
C24	H45	1.086562
C24	H47	1.090124
C24	H46	1.090124

Solvation input


CPCM Dielectric	-0.03208568Eh
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	-1056.54938734	Eh
Nuclear Repulsion	2128.36500725	Eh
Electronic Energy	-3184.91439459	Eh
One Electron Energy	-5667.16635745	Eh
Two Electron Energy	2482.25196287	Eh
Potential Energy	-2108.43257834	Eh
Kinetic Energy	1051.88319100	Eh
Virial Ratio	2.00443604
Dispersion correction	-0.027095046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.55913	-2.53575	0.02338
y	-6.00230	4.22343	-1.77887
z	-0.91288	0.13736	-0.77552
μ [Debye]			4.93290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54938734	Eh
Final Single Point Energy	-1056.57648239
CPCM Dielectric	-0.03208568	Eh
Nuclear Repulsion	2128.36500725	Eh
Dispersion correction	-0.027095046	Eh

Report data

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