dodine_CONF301_octanol

Title:	dodine_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401825
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_CONF301_octanol
N	-1.067706	3.133419	-0.259360
N	0.188686	1.477267	0.906927
N	1.226533	3.156301	-0.260107
C	-1.086019	-1.843622	0.271127
C	-0.368028	-3.173422	0.082498
C	-2.531694	-1.830022	-0.207901
C	1.051367	-3.174909	0.648873
C	-3.182528	-0.454088	-0.068876
C	1.989886	-2.182624	-0.029959
C	-2.717562	0.559974	-1.112370
C	3.384322	-2.153616	0.582850
C	-3.178733	1.985259	-0.816987
C	4.356273	-1.220434	-0.135367
C	-2.350094	2.712193	0.242357
C	3.917308	0.238189	-0.154970
C	0.025457	2.596154	0.124528
H	-0.532586	-1.057257	-0.245551
H	-1.065432	-1.575657	1.334292
H	-0.337174	-3.426301	-0.983253
H	-0.945550	-3.969161	0.564520
H	-3.106880	-2.566482	0.362108
H	-2.580472	-2.153060	-1.254058
H	1.472353	-4.182015	0.565191
H	1.007285	-2.956088	1.721948
H	-4.269902	-0.551229	-0.145449
H	-2.990572	-0.073845	0.941239
H	2.063821	-2.427154	-1.096251
H	1.559125	-1.179624	0.019711
H	-1.627931	0.545456	-1.206923
H	-3.100488	0.248191	-2.088925
H	3.801163	-3.166091	0.587645
H	3.309178	-1.853758	1.634326
H	-4.225564	1.966687	-0.495429
H	-3.153677	2.583509	-1.732030
H	4.500906	-1.568782	-1.163041
H	5.335435	-1.291653	0.346406
H	-2.903789	3.610807	0.534640
H	-2.311389	2.098177	1.154747
H	4.686228	0.874698	-0.595967
H	3.006796	0.383203	-0.738847
H	3.726381	0.609309	0.854960
H	1.016696	1.443702	1.480976
H	-0.625619	1.116643	1.375942
H	1.981154	2.509858	-0.438215
H	1.129987	3.844377	-0.990097

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	1.440024
N1	C16	1.277117
N2	H42	1.008097
N2	C16	1.375027
N2	H43	1.006537
N3	H44	1.009487
N3	H45	1.007797
N3	C16	1.379961
C4	C5	1.522977
C4	H18	1.096608
C4	H17	1.091611
C4	C6	1.523033
C5	H19	1.095776
C5	H20	1.095024
C5	C7	1.528223
C6	H22	1.095982
C6	C8	1.528433
C6	H21	1.094588
C7	H23	1.094758
C7	H24	1.096046
C7	C9	1.525208
C8	H25	1.094387
C8	H26	1.096250
C8	C10	1.527545
C9	H28	1.092717
C9	H27	1.096467
C9	C11	1.523426
C10	H30	1.094304
C10	H29	1.093822
C10	C12	1.526882
C11	H32	1.095976
C11	H31	1.094936
C11	C13	1.526877
C12	H34	1.093542
C12	H33	1.095262
C12	C14	1.528818
C13	H36	1.093588
C13	H35	1.094705
C13	C15	1.523370
C14	H38	1.100440
C14	H37	1.095224
C15	H41	1.092768
C15	H39	1.091265
C15	H40	1.091317

Solvation input


CPCM Dielectric	-0.02144570Eh
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	-677.22676556	Eh
Nuclear Repulsion	1180.05444404	Eh
Electronic Energy	-1857.28120960	Eh
One Electron Energy	-3257.71075465	Eh
Two Electron Energy	1400.42954505	Eh
Potential Energy	-1351.00819203	Eh
Kinetic Energy	673.78142646	Eh
Virial Ratio	2.00511344
Dispersion correction	-0.020495236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35134	-3.52897	0.82237
y	-11.50674	10.52378	-0.98296
z	0.42709	0.23797	0.66506
μ [Debye]			3.67007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22676556	Eh
Final Single Point Energy	-677.2472608
CPCM Dielectric	-0.0214457	Eh
Nuclear Repulsion	1180.05444404	Eh
Dispersion correction	-0.020495236	Eh

Report data

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