dodine_CONF1508_octanol

Title:	dodine_CONF1508_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401867
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_CONF1508_octanol
N	-2.195058	3.685626	1.455802
N	-1.091133	5.451790	0.333271
N	-2.419527	5.860712	2.170874
C	-0.587212	-2.459396	-1.111945
C	0.113722	-2.954388	0.148684
C	-2.074362	-2.169934	-0.918960
C	1.553837	-3.408024	-0.078205
C	-2.407255	-1.088466	0.106413
C	2.497021	-2.287224	-0.505616
C	-1.823681	0.284588	-0.206887
C	3.966505	-2.696083	-0.558579
C	-2.290154	1.352358	0.774267
C	4.291883	-3.742130	-1.618629
C	-1.720262	2.732086	0.482859
C	5.778589	-4.058471	-1.691198
C	-1.902054	4.920417	1.304084
H	-0.482612	-3.219639	-1.893651
H	-0.084262	-1.568200	-1.497869
H	-0.459362	-3.790447	0.563812
H	0.104290	-2.172928	0.915894
H	-2.578417	-3.096905	-0.625925
H	-2.507400	-1.886818	-1.883977
H	1.561001	-4.211117	-0.822135
H	1.934627	-3.852124	0.847796
H	-3.496816	-1.001688	0.170314
H	-2.078855	-1.401771	1.102700
H	2.200913	-1.897251	-1.484685
H	2.388277	-1.452561	0.195281
H	-0.729528	0.239060	-0.197382
H	-2.105107	0.574747	-1.225896
H	4.275602	-3.068450	0.424775
H	4.574385	-1.805085	-0.747444
H	-2.012253	1.061930	1.792688
H	-3.383382	1.410794	0.759814
H	3.946498	-3.385486	-2.594476
H	3.738768	-4.664126	-1.419789
H	-0.622015	2.662263	0.481453
H	-1.997382	3.007224	-0.547829
H	6.148723	-4.447866	-0.740327
H	5.994093	-4.806524	-2.455832
H	6.363935	-3.167918	-1.929976
H	-1.226995	6.424102	0.105161
H	-0.911638	4.879685	-0.475566
H	-1.828388	6.655360	2.363803
H	-2.802228	5.457449	3.011596

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	1.278115
N1	C14	1.442667
N2	C16	1.372016
N2	H42	1.007910
N2	H43	1.006847
N3	C16	1.379586
N3	H45	1.007916
N3	H44	1.009025
C4	H18	1.093676
C4	C5	1.524963
C4	H17	1.095434
C4	C6	1.527300
C5	H20	1.095162
C5	C7	1.526825
C5	H19	1.095332
C6	H22	1.094959
C6	H21	1.095087
C6	C8	1.527017
C7	H23	1.094734
C7	H24	1.095310
C7	C9	1.525932
C8	H25	1.094878
C8	H26	1.094803
C8	C10	1.524465
C9	H28	1.095328
C9	H27	1.094685
C9	C11	1.526222
C10	H29	1.095141
C10	H30	1.096254
C10	C12	1.523284
C11	H32	1.095019
C11	H31	1.095985
C11	C13	1.524399
C12	H34	1.094884
C12	H33	1.094878
C12	C14	1.520968
C13	H36	1.093412
C13	C15	1.521720
C13	H35	1.094880
C14	H37	1.100465
C14	H38	1.102186
C15	H41	1.092122
C15	H40	1.091188
C15	H39	1.092146

Solvation input


CPCM Dielectric	-0.02352250Eh
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	-677.23104021	Eh
Nuclear Repulsion	1071.61071614	Eh
Electronic Energy	-1748.84175635	Eh
One Electron Energy	-3041.56678913	Eh
Two Electron Energy	1292.72503278	Eh
Potential Energy	-1351.00947840	Eh
Kinetic Energy	673.77843820	Eh
Virial Ratio	2.00512424
Dispersion correction	-0.015907676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.15980	-12.47774	0.68205
y	-21.08592	22.35039	1.26447
z	-7.43123	6.78350	-0.64774
μ [Debye]			4.00577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23104021	Eh
Final Single Point Energy	-677.24694788
CPCM Dielectric	-0.0235225	Eh
Nuclear Repulsion	1071.61071614	Eh
Dispersion correction	-0.015907676	Eh

Report data

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