dodine_CONF1675_octanol

Title:	dodine_CONF1675_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401855
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_CONF1675_octanol
N	-1.340514	3.465527	0.257790
N	-2.450708	5.548954	0.393776
N	-0.640183	5.255412	-1.003873
C	-1.417725	-3.227260	-0.443658
C	0.053238	-3.476673	-0.115010
C	-1.806605	-1.763569	-0.640872
C	1.015739	-2.999763	-1.197968
C	-1.575316	-0.877933	0.577940
C	2.465952	-3.426881	-0.980606
C	-2.050172	0.553283	0.359147
C	3.122740	-2.804036	0.246200
C	-1.821556	1.462158	1.559335
C	4.577279	-3.221225	0.453034
C	-2.183967	2.916782	1.291262
C	5.529313	-2.726581	-0.627328
C	-1.492326	4.688283	-0.078757
H	-2.035137	-3.652338	0.354511
H	-1.675069	-3.784111	-1.350706
H	0.195635	-4.552480	0.033784
H	0.300704	-3.010434	0.842719
H	-2.866873	-1.722525	-0.911111
H	-1.268161	-1.345182	-1.497260
H	0.975837	-1.908867	-1.283178
H	0.676443	-3.388995	-2.163924
H	-2.088728	-1.309819	1.444820
H	-0.510633	-0.862063	0.833202
H	2.513249	-4.519002	-0.899810
H	3.040170	-3.165832	-1.874106
H	-1.536810	0.972380	-0.510688
H	-3.117753	0.547949	0.110356
H	2.554645	-3.073221	1.140976
H	3.067450	-1.711851	0.170826
H	-0.772288	1.410906	1.867305
H	-2.410273	1.103062	2.409079
H	4.634609	-4.312456	0.519046
H	4.917156	-2.843857	1.421504
H	-3.250257	2.963905	1.021421
H	-2.095049	3.473199	2.237223
H	6.560176	-3.003694	-0.400655
H	5.294602	-3.142134	-1.608299
H	5.495733	-1.638332	-0.714610
H	-2.901579	5.297573	1.258260
H	-2.250949	6.534549	0.329987
H	-0.111965	4.572473	-1.523634
H	-1.046062	5.956671	-1.605180

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	C16	1.277280
N1	C14	1.442428
N2	C16	1.372056
N2	H43	1.007656
N2	H42	1.006881
N3	H44	1.007756
N3	C16	1.379718
N3	H45	1.008996
C4	H17	1.094972
C4	H18	1.095009
C4	C6	1.527256
C4	C5	1.527727
C5	H20	1.093555
C5	H19	1.095343
C5	C7	1.525336
C6	H21	1.094935
C6	H22	1.094701
C6	C8	1.524253
C7	H23	1.094946
C7	H24	1.095306
C7	C9	1.527349
C8	C10	1.523725
C8	H25	1.096174
C8	H26	1.094971
C9	H27	1.096126
C9	H28	1.093716
C9	C11	1.524585
C10	H30	1.096200
C10	H29	1.093524
C10	C12	1.522751
C11	H32	1.096178
C11	H31	1.093534
C11	C13	1.527256
C12	H33	1.094731
C12	H34	1.094350
C12	C14	1.522871
C13	H35	1.094728
C13	C15	1.522571
C13	H36	1.093553
C14	H37	1.100913
C14	H38	1.101067
C15	H39	1.091261
C15	H41	1.092260
C15	H40	1.090907

Solvation input


CPCM Dielectric	-0.02260980Eh
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	-677.23022074	Eh
Nuclear Repulsion	1085.25325387	Eh
Electronic Energy	-1762.48347460	Eh
One Electron Energy	-3069.29601437	Eh
Two Electron Energy	1306.81253977	Eh
Potential Energy	-1351.01968873	Eh
Kinetic Energy	673.78946800	Eh
Virial Ratio	2.00510657
Dispersion correction	-0.016063653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46693	-10.14549	-0.67857
y	-18.86399	20.32308	1.45909
z	-0.27485	0.27295	-0.00190
μ [Debye]			4.09016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23022074	Eh
Final Single Point Energy	-677.24628439
CPCM Dielectric	-0.0226098	Eh
Nuclear Repulsion	1085.25325387	Eh
Dispersion correction	-0.016063653	Eh

Report data

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