benalaxyl_CONF73_octanol

Title:	benalaxyl_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380874
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_CONF73_octanol
O	3.471032	1.303299	-0.795652
O	0.370442	1.605337	-0.713086
O	2.541630	0.683959	1.136570
N	0.563926	-0.615263	-0.482848
C	1.962636	-0.496554	-0.891765
C	-0.054562	-1.897186	-0.390333
C	-0.485861	-2.513293	-1.572569
C	-0.204669	-2.515568	0.852824
C	-0.153496	0.536059	-0.444073
C	-1.617076	0.442719	-0.062227
C	2.738804	-1.793735	-0.700593
C	2.649945	0.576255	-0.058151
C	-1.072926	-3.769862	-1.490811
C	-0.798350	-3.776255	0.893438
C	-2.125396	1.742492	0.490302
C	-0.307682	-1.846430	-2.903795
C	0.208291	-1.857118	2.134476
C	-1.227146	-4.399384	-0.264459
C	-3.055653	2.508305	-0.201029
C	-1.667695	2.196730	1.725859
C	-3.524047	3.704784	0.329345
C	-2.129320	3.390558	2.256721
C	-3.061044	4.149836	1.558347
C	4.243297	2.298877	-0.124782
H	2.019531	-0.204522	-1.944332
H	-1.785361	-0.361227	0.655404
H	-2.180992	0.160796	-0.957185
H	2.347300	-2.595237	-1.324997
H	3.777697	-1.638354	-0.992640
H	2.726164	-2.127880	0.336686
H	-1.412428	-4.259723	-2.395231
H	-0.923405	-4.271033	1.849269
H	-0.673796	-0.818493	-2.911287
H	0.742605	-1.813772	-3.203744
H	-0.842893	-2.388002	-3.682781
H	0.687617	-2.573903	2.801875
H	0.892994	-1.026342	1.985508
H	-0.664526	-1.470733	2.667407
H	-1.684490	-5.379263	-0.213996
H	-3.422299	2.168643	-1.162582
H	-0.942245	1.611607	2.280699
H	-4.250735	4.288550	-0.221116
H	-1.761869	3.730142	3.216740
H	-3.423406	5.081932	1.972545
H	3.604179	3.050299	0.339352
H	4.851534	2.772065	-0.890772
H	4.894825	1.860733	0.631401

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	1.321622
O1	C24	1.427458
O2	C9	1.220752
O3	C12	1.204446
N4	C9	1.357107
N4	C5	1.462086
N4	C6	1.426329
C5	H25	1.093808
C5	C12	1.522572
C5	C11	1.523700
C6	C7	1.401174
C6	C8	1.396556
C7	C16	1.499539
C7	C13	1.389351
C8	C17	1.498908
C8	C14	1.394073
C9	C10	1.515449
C10	C15	1.501029
C10	H26	1.090708
C10	H27	1.094729
C11	H28	1.088835
C11	H29	1.090290
C11	H30	1.089844
C13	C18	1.387091
C13	H31	1.083144
C14	C18	1.383069
C14	H32	1.083539
C15	C19	1.389167
C15	C20	1.393709
C16	H34	1.092767
C16	H33	1.091215
C16	H35	1.089298
C17	H36	1.090392
C17	H37	1.086830
C17	H38	1.093215
C18	H39	1.082531
C19	H40	1.083690
C19	C21	1.390055
C20	H41	1.084663
C20	C22	1.385690
C21	C23	1.386683
C21	H42	1.082527
C22	C23	1.390086
C22	H43	1.082577
C23	H44	1.082437
C24	H45	1.090196
C24	H47	1.090079
C24	H46	1.086554

Solvation input


CPCM Dielectric	-0.03242573Eh
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	-1056.54985270	Eh
Nuclear Repulsion	2121.54132730	Eh
Electronic Energy	-3178.09118000	Eh
One Electron Energy	-5653.53878366	Eh
Two Electron Energy	2475.44760367	Eh
Potential Energy	-2108.43199384	Eh
Kinetic Energy	1051.88214114	Eh
Virial Ratio	2.00443749
Dispersion correction	-0.026667975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.75825	-2.73507	0.02317
y	-5.95287	4.15232	-1.80055
z	-1.08421	0.35027	-0.73394
μ [Debye]			4.94260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.5498527	Eh
Final Single Point Energy	-1056.57652068
CPCM Dielectric	-0.03242573	Eh
Nuclear Repulsion	2121.5413273	Eh
Dispersion correction	-0.026667975	Eh

Report data

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