benalaxyl_CONF8_octanol

Title:	benalaxyl_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380872
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_CONF8_octanol
O	3.974921	1.017415	-0.885818
O	1.401913	1.918911	0.621406
O	3.504244	-0.204517	0.920869
N	0.790973	-0.141947	-0.010045
C	1.937069	-0.155347	-0.918096
C	-0.203181	-1.162378	-0.085898
C	-1.129300	-1.114377	-1.135641
C	-0.231467	-2.185084	0.866136
C	0.614513	0.987729	0.721068
C	-0.576018	1.066726	1.655009
C	2.185737	-1.528378	-1.531061
C	3.198325	0.232945	-0.159163
C	-2.100729	-2.104311	-1.209518
C	-1.228474	-3.153418	0.763287
C	-1.853026	1.408252	0.928034
C	-1.088920	-0.032930	-2.171777
C	0.747351	-2.260698	1.999464
C	-2.154542	-3.115853	-0.264105
C	-2.940236	0.542259	0.958479
C	-1.960562	2.597261	0.209052
C	-4.111944	0.852822	0.283530
C	-3.129259	2.907644	-0.470668
C	-4.209033	2.034935	-0.436626
C	5.236528	1.384945	-0.328473
H	1.779709	0.566821	-1.724400
H	-0.344273	1.844759	2.384189
H	-0.702308	0.137977	2.211291
H	1.360016	-1.846239	-2.165125
H	3.073132	-1.483760	-2.163202
H	2.351421	-2.291588	-0.771038
H	-2.829547	-2.075228	-2.010315
H	-1.270071	-3.949469	1.497346
H	-0.359251	-0.256685	-2.954684
H	-2.057351	0.069776	-2.659422
H	-0.830016	0.939540	-1.756320
H	1.062431	-3.291112	2.166960
H	1.638517	-1.661679	1.830687
H	0.293521	-1.916959	2.932534
H	-2.921485	-3.877246	-0.329408
H	-2.869121	-0.388769	1.508423
H	-1.124961	3.286947	0.176115
H	-4.948944	0.167376	0.317260
H	-3.197131	3.833621	-1.027526
H	-5.121938	2.276733	-0.965892
H	5.717556	2.017887	-1.069165
H	5.862996	0.512690	-0.140827
H	5.113098	1.947549	0.597113

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	1.427363
O1	C12	1.321560
O2	C9	1.223532
O3	C12	1.204752
N4	C5	1.462283
N4	C9	1.357141
N4	C6	1.426666
C5	H25	1.093808
C5	C12	1.522339
C5	C11	1.524066
C6	C8	1.397532
C6	C7	1.400700
C7	C16	1.498244
C7	C13	1.388921
C8	C17	1.499411
C8	C14	1.393654
C9	C10	1.515206
C10	C15	1.508603
C10	H27	1.089942
C10	H26	1.091212
C11	H29	1.090442
C11	H30	1.089759
C11	H28	1.088526
C13	H31	1.083189
C13	C18	1.385611
C14	H32	1.083637
C14	C18	1.383672
C15	C20	1.393643
C15	C19	1.390286
C16	H33	1.093356
C16	H34	1.089130
C16	H35	1.088730
C17	H36	1.090451
C17	H38	1.093041
C17	H37	1.086962
C18	H39	1.082675
C19	C21	1.387410
C19	H40	1.083655
C20	H41	1.083965
C20	C22	1.387159
C21	H42	1.082378
C21	C23	1.387603
C22	H43	1.082650
C22	C23	1.388773
C23	H44	1.082582
C24	H46	1.090184
C24	H45	1.086567
C24	H47	1.090169

Solvation input


CPCM Dielectric	-0.02825329Eh
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	-1056.54833866	Eh
Nuclear Repulsion	2186.47208869	Eh
Electronic Energy	-3243.02042735	Eh
One Electron Energy	-5782.96533827	Eh
Two Electron Energy	2539.94491092	Eh
Potential Energy	-2108.43608360	Eh
Kinetic Energy	1051.88774494	Eh
Virial Ratio	2.00443069
Dispersion correction	-0.030435481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04894	-0.94839	-0.89946
y	-5.23673	4.03421	-1.20252
z	-4.00329	2.84102	-1.16227
μ [Debye]			4.82671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54833866	Eh
Final Single Point Energy	-1056.57877414
CPCM Dielectric	-0.02825329	Eh
Nuclear Repulsion	2186.47208869	Eh
Dispersion correction	-0.030435481	Eh

Report data

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