dodine_CONF1092_octanol

Title:	dodine_CONF1092_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401912
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_CONF1092_octanol
N	-1.680251	3.787046	1.279151
N	-2.433051	3.997275	-0.971078
N	-0.635105	5.197387	-0.198925
C	-1.264788	-2.772961	-0.912851
C	0.033884	-3.138099	-0.196487
C	-1.597542	-1.282722	-0.949131
C	1.279966	-2.505914	-0.804184
C	-1.777342	-0.645261	0.423867
C	2.572168	-2.984791	-0.153581
C	-2.160203	0.827991	0.348511
C	3.816313	-2.358011	-0.771656
C	-2.390969	1.454672	1.717326
C	5.127019	-2.770307	-0.106966
C	-2.767674	2.934670	1.683199
C	5.450752	-4.252152	-0.238497
C	-1.618291	4.276246	0.100557
H	-2.092835	-3.309318	-0.437901
H	-1.216547	-3.147531	-1.940630
H	0.143145	-4.227430	-0.216556
H	-0.031263	-2.868118	0.862449
H	-2.519767	-1.148184	-1.523877
H	-0.824611	-0.740054	-1.503152
H	1.223340	-1.415377	-0.724137
H	1.311377	-2.728924	-1.877074
H	-2.544879	-1.195625	0.980314
H	-0.855616	-0.741324	1.006739
H	2.546355	-2.754983	0.917875
H	2.624964	-4.075562	-0.228682
H	-1.373753	1.371741	-0.182940
H	-3.068690	0.936090	-0.255310
H	3.723692	-1.268024	-0.724309
H	3.858194	-2.610559	-1.837346
H	-1.494390	1.333471	2.334248
H	-3.191408	0.910695	2.229924
H	5.099098	-2.494685	0.952150
H	5.942724	-2.189185	-0.546343
H	-3.684553	3.047211	1.083306
H	-3.058983	3.224476	2.698056
H	6.426629	-4.482584	0.192277
H	4.719064	-4.881732	0.269946
H	5.476201	-4.559950	-1.286419
H	-2.560745	4.741050	-1.639751
H	-3.287396	3.501544	-0.776236
H	-0.258172	5.151094	-1.133808
H	0.087906	5.247203	0.501614

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	1.439545
N1	C16	1.277591
N2	C16	1.374795
N2	H42	1.008281
N2	H43	1.006786
N3	H45	1.007959
N3	H44	1.009073
N3	C16	1.380161
C4	C6	1.527368
C4	H18	1.094970
C4	H17	1.094951
C4	C5	1.527433
C5	H19	1.094981
C5	H20	1.094751
C5	C7	1.523704
C6	H22	1.094920
C6	H21	1.094958
C6	C8	1.524404
C7	H24	1.096272
C7	H23	1.094936
C7	C9	1.523940
C8	C10	1.524051
C8	H26	1.094782
C8	H25	1.096197
C9	H27	1.096128
C9	H28	1.094627
C9	C11	1.524063
C10	H30	1.096191
C10	H29	1.093896
C10	C12	1.523035
C11	H31	1.094939
C11	H32	1.096006
C11	C13	1.526352
C12	H33	1.095051
C12	C14	1.527568
C12	H34	1.095158
C13	C15	1.522487
C13	H35	1.094748
C13	H36	1.093677
C14	H37	1.101455
C14	H38	1.094890
C15	H41	1.092487
C15	H40	1.090987
C15	H39	1.091330

Solvation input


CPCM Dielectric	-0.02244498Eh
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	-677.22934725	Eh
Nuclear Repulsion	1092.24617675	Eh
Electronic Energy	-1769.47552400	Eh
One Electron Energy	-3082.71840101	Eh
Two Electron Energy	1313.24287700	Eh
Potential Energy	-1351.01222133	Eh
Kinetic Energy	673.78287408	Eh
Virial Ratio	2.00511511
Dispersion correction	-0.016615151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26324	-10.66914	-0.40590
y	-20.16650	20.35341	0.18691
z	-2.67745	1.29701	-1.38044
μ [Debye]			3.68805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22934725	Eh
Final Single Point Energy	-677.2459624
CPCM Dielectric	-0.02244498	Eh
Nuclear Repulsion	1092.24617675	Eh
Dispersion correction	-0.016615151	Eh

Report data

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