dymron_CONF32_octanol

Title:	dymron_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379551
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF32_octanol
O	1.249177	-1.073402	-1.903309
N	0.462026	-0.856213	0.215074
N	-0.979927	-0.948057	-1.603188
C	1.760356	-0.733528	0.875459
C	2.505955	0.498599	0.364772
C	2.557315	-2.029407	0.731776
C	1.457961	-0.526772	2.363278
C	3.870853	0.490439	0.099157
C	1.812895	1.699483	0.207219
C	0.310433	-0.959858	-1.123734
C	4.525289	1.645221	-0.315440
C	2.461136	2.851806	-0.207851
C	3.824831	2.830256	-0.472490
C	-2.153965	-0.674965	-0.879703
C	-2.986350	0.368620	-1.280592
C	-2.528166	-1.445830	0.216524
C	-4.506704	-0.084304	0.550434
C	-4.146974	0.648352	-0.580630
C	-3.679214	-1.135858	0.928515
C	-5.742079	0.261077	1.326592
H	1.941673	-2.868638	1.057326
H	2.876703	-2.220482	-0.290436
H	3.444450	-2.014832	1.365488
H	0.916112	-1.382589	2.771101
H	0.858008	0.369096	2.533840
H	2.385008	-0.417113	2.925060
H	-0.338181	-0.589770	0.767908
H	4.445858	-0.419691	0.205226
H	0.747753	1.741235	0.403112
H	5.587684	1.610613	-0.521326
H	1.898836	3.769645	-0.325661
H	4.333126	3.728641	-0.798736
H	-2.716428	0.970106	-2.140650
H	-1.928926	-2.296245	0.517003
H	-4.775679	1.466941	-0.911707
H	-3.940418	-1.740266	1.789178
H	-6.635079	0.217767	0.700812
H	-5.685687	1.274029	1.729921
H	-5.891273	-0.418496	2.164900
H	-1.026436	-0.797507	-2.600895

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	C10	1.225508
N2	C10	1.351344
N2	H27	1.008439
N2	C4	1.461787
N3	C10	1.376606
N3	C14	1.405836
N3	H40	1.010073
C4	C7	1.532252
C4	C6	1.528100
C4	C5	1.528024
C5	C8	1.390527
C5	C9	1.395449
C6	H22	1.087858
C6	H21	1.090553
C6	H23	1.090326
C7	H25	1.091611
C7	H26	1.089514
C7	H24	1.091944
C8	C11	1.390575
C8	H28	1.081766
C9	C12	1.385766
C9	H29	1.083810
C11	H30	1.082714
C11	C13	1.385501
C12	H31	1.082815
C12	C13	1.389303
C13	H32	1.082541
C14	C16	1.391392
C14	C15	1.393789
C15	H33	1.083671
C15	C18	1.383924
C16	H34	1.082858
C16	C19	1.388498
C17	C20	1.499287
C17	C18	1.394810
C17	C19	1.390486
C18	H35	1.083960
C19	H36	1.083641
C20	H39	1.089421
C20	H38	1.091754
C20	H37	1.091295

Solvation input


CPCM Dielectric	-0.03220796Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-844.71460451	Eh
Nuclear Repulsion	1504.93023494	Eh
Electronic Energy	-2349.64483945	Eh
One Electron Energy	-4133.65567092	Eh
Two Electron Energy	1784.01083147	Eh
Potential Energy	-1685.55473390	Eh
Kinetic Energy	840.84012939	Eh
Virial Ratio	2.00460786
Dispersion correction	-0.018553801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36286	1.57113	-1.79173
y	-0.18352	0.72087	0.53735
z	10.94001	-9.32511	1.61490
μ [Debye]			6.28134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.71460451	Eh
Final Single Point Energy	-844.73315831
CPCM Dielectric	-0.03220796	Eh
Nuclear Repulsion	1504.93023494	Eh
Dispersion correction	-0.018553801	Eh

Report data

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