dodine_CONF624_octanol

Title:	dodine_CONF624_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401782
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF624_octanol
N	-2.269826	4.343825	0.837828
N	-4.484733	3.638685	0.351126
N	-3.601947	5.533689	-0.607811
C	0.457892	-1.787765	-0.323818
C	0.709745	-3.012915	0.546228
C	0.113784	-0.540298	0.481053
C	0.926347	-4.304366	-0.239620
C	-0.134635	0.679751	-0.398101
C	2.107838	-4.296254	-1.207141
C	-0.431426	1.968878	0.362403
C	3.455306	-4.037356	-0.544518
C	-1.722552	1.933486	1.172048
C	4.629281	-4.159922	-1.508192
C	-2.089017	3.281885	1.796465
C	5.972111	-3.903333	-0.841148
C	-3.395226	4.468325	0.242750
H	-0.358946	-2.003251	-1.022494
H	1.337389	-1.581798	-0.943055
H	-0.146712	-3.156218	1.213289
H	1.565420	-2.823297	1.202368
H	0.928155	-0.321384	1.181284
H	-0.767669	-0.746080	1.096809
H	0.013790	-4.532081	-0.800479
H	1.055461	-5.130054	0.467901
H	0.743619	0.839613	-1.032303
H	-0.963752	0.468237	-1.083141
H	2.142689	-5.265368	-1.715693
H	1.942994	-3.555811	-1.996742
H	0.407173	2.201602	1.028912
H	-0.482801	2.792228	-0.354394
H	3.592906	-4.740992	0.284756
H	3.467198	-3.038092	-0.096650
H	-1.637573	1.200341	1.979718
H	-2.543405	1.587502	0.533993
H	4.492975	-3.457834	-2.336923
H	4.629023	-5.158911	-1.955609
H	-2.962535	3.135865	2.451382
H	-1.278190	3.573813	2.471683
H	6.155807	-4.613261	-0.031935
H	6.797078	-3.994876	-1.549613
H	6.018996	-2.899917	-0.412815
H	-5.385714	4.056329	0.176577
H	-4.499087	3.008647	1.136827
H	-4.202544	5.358562	-1.399442
H	-2.750074	6.003209	-0.872011

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.442010
N1	C16	1.279118
N2	H43	1.007214
N2	H42	1.008296
N2	C16	1.373708
N3	H45	1.007938
N3	C16	1.378836
N3	H44	1.008992
C4	C6	1.523943
C4	H18	1.095167
C4	C5	1.523615
C4	H17	1.096269
C5	H20	1.094831
C5	C7	1.527193
C5	H19	1.095000
C6	H21	1.096105
C6	H22	1.094742
C6	C8	1.524186
C7	H24	1.094996
C7	C9	1.527116
C7	H23	1.095070
C8	C10	1.525877
C8	H26	1.096108
C8	H25	1.095033
C9	H28	1.094943
C9	H27	1.094998
C9	C11	1.523735
C10	C12	1.524396
C10	H30	1.092860
C10	H29	1.096195
C11	H31	1.096236
C11	C13	1.523781
C11	H32	1.095105
C12	H33	1.094100
C12	H34	1.095728
C12	C14	1.530481
C13	C15	1.521177
C13	H36	1.094605
C13	H35	1.094670
C14	H38	1.094798
C14	H37	1.101486
C15	H39	1.092047
C15	H40	1.091271
C15	H41	1.092022

Solvation input


CPCM Dielectric	-0.02285268Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.22967606	Eh
Nuclear Repulsion	1071.97034465	Eh
Electronic Energy	-1749.20002071	Eh
One Electron Energy	-3042.25795625	Eh
Two Electron Energy	1293.05793555	Eh
Potential Energy	-1351.01305828	Eh
Kinetic Energy	673.78338222	Eh
Virial Ratio	2.00511484
Dispersion correction	-0.016233564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.22070	-17.68251	-1.46181
y	-21.51038	21.13102	-0.37935
z	-2.25143	1.83158	-0.41985
μ [Debye]			3.98429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22967606	Eh
Final Single Point Energy	-677.24590962
CPCM Dielectric	-0.02285268	Eh
Nuclear Repulsion	1071.97034465	Eh
Dispersion correction	-0.016233564	Eh

Report data

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