dodine_CONF411_octanol

Title:	dodine_CONF411_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401813
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_CONF411_octanol
N	-3.419349	3.844382	0.580501
N	-1.058500	3.654964	0.326472
N	-1.983430	4.855397	2.055855
C	-0.024732	-1.227496	-0.692091
C	1.144875	-1.931299	-0.016944
C	-1.002285	-0.598998	0.292908
C	2.116907	-2.566709	-1.003182
C	-2.159741	0.120561	-0.385470
C	3.285564	-3.273507	-0.328526
C	-3.161524	0.713080	0.599965
C	4.243825	-3.919718	-1.322573
C	-4.220955	1.596928	-0.053004
C	5.386071	-4.701239	-0.679703
C	-3.717818	2.963831	-0.520204
C	6.351239	-3.841872	0.123927
C	-2.215963	4.079590	0.938215
H	-0.560071	-1.941910	-1.327376
H	0.358626	-0.452891	-1.365773
H	0.761308	-2.702343	0.660419
H	1.683361	-1.215348	0.614037
H	-0.466632	0.109876	0.934615
H	-1.394479	-1.374176	0.960653
H	2.501779	-1.796096	-1.680500
H	1.576758	-3.281045	-1.634621
H	-1.755654	0.904446	-1.035362
H	-2.682563	-0.573562	-1.052595
H	3.822101	-2.554973	0.299377
H	2.900362	-4.042115	0.351338
H	-3.655533	-0.106097	1.131394
H	-2.631496	1.282786	1.370031
H	4.659901	-3.148523	-1.980698
H	3.676641	-4.594798	-1.971728
H	-5.043803	1.762001	0.648437
H	-4.653148	1.070185	-0.910534
H	5.943240	-5.220722	-1.464399
H	4.971941	-5.484695	-0.036739
H	-2.895468	2.826433	-1.236459
H	-4.518735	3.424910	-1.107170
H	5.867817	-3.367917	0.979516
H	7.179654	-4.436806	0.512291
H	6.779992	-3.048058	-0.492087
H	-0.243586	3.589031	0.915869
H	-1.137593	2.871590	-0.300005
H	-1.153580	5.428912	2.031101
H	-2.794308	5.372696	2.356922

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	1.277271
N1	C14	1.440835
N2	H43	1.006183
N2	C16	1.376320
N2	H42	1.007879
N3	H44	1.009051
N3	H45	1.007851
N3	C16	1.380242
C4	C5	1.522873
C4	H18	1.095821
C4	H17	1.095702
C4	C6	1.523431
C5	H20	1.095760
C5	H19	1.095652
C5	C7	1.523567
C6	H21	1.095999
C6	H22	1.095719
C6	C8	1.522388
C7	H23	1.095779
C7	C9	1.523313
C7	H24	1.095788
C8	H25	1.095501
C8	H26	1.095539
C8	C10	1.525034
C9	H28	1.096063
C9	C11	1.524461
C9	H27	1.094726
C10	C12	1.526417
C10	H30	1.094759
C10	H29	1.094309
C11	H31	1.095897
C11	C13	1.526035
C11	H32	1.094912
C12	H33	1.093777
C12	H34	1.095266
C12	C14	1.529656
C13	H35	1.093640
C13	H36	1.094856
C13	C15	1.521802
C14	H37	1.099163
C14	H38	1.094802
C15	H39	1.091037
C15	H40	1.091350
C15	H41	1.092448

Solvation input


CPCM Dielectric	-0.02339456Eh
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	-677.23027634	Eh
Nuclear Repulsion	1076.50180037	Eh
Electronic Energy	-1753.73207671	Eh
One Electron Energy	-3050.68573341	Eh
Two Electron Energy	1296.95365670	Eh
Potential Energy	-1351.01419599	Eh
Kinetic Energy	673.78391966	Eh
Virial Ratio	2.00511493
Dispersion correction	-0.016720566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11174	-14.65206	1.45968
y	-19.47209	19.34591	-0.12617
z	-3.70216	3.61616	-0.08600
μ [Debye]			3.73044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23027634	Eh
Final Single Point Energy	-677.2469969
CPCM Dielectric	-0.02339456	Eh
Nuclear Repulsion	1076.50180037	Eh
Dispersion correction	-0.016720566	Eh

Report data

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