dodine_CONF677_octanol

Title:	dodine_CONF677_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401771
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_CONF677_octanol
N	-1.050598	3.210557	0.951058
N	-1.779787	4.472851	-0.924421
N	0.455169	4.280172	-0.416059
C	-0.795682	-2.035799	-0.511781
C	-0.165107	-3.420836	-0.419214
C	-2.233026	-2.006621	-0.002853
C	1.243416	-3.512177	-1.000223
C	-2.924023	-0.652743	-0.142588
C	2.288283	-2.686231	-0.257790
C	-2.304211	0.458041	0.697514
C	3.692675	-2.871621	-0.822002
C	-3.056237	1.777456	0.579674
C	4.759018	-2.006843	-0.155437
C	-2.406246	2.927079	1.352549
C	4.992386	-2.330136	1.313629
C	-0.838031	3.945639	-0.073855
H	-0.776136	-1.699886	-1.555415
H	-0.190980	-1.317662	0.048323
H	-0.808073	-4.137420	-0.940998
H	-0.146279	-3.742983	0.628133
H	-2.252971	-2.316724	1.048045
H	-2.814635	-2.757713	-0.547512
H	1.221137	-3.209526	-2.053216
H	1.557593	-4.561166	-0.996803
H	-2.921287	-0.353253	-1.196896
H	-3.977914	-0.763387	0.133803
H	2.027168	-1.623655	-0.299579
H	2.269037	-2.962255	0.801621
H	-2.280970	0.147316	1.748749
H	-1.263123	0.610768	0.403570
H	3.674880	-2.645794	-1.893304
H	3.980790	-3.926003	-0.741623
H	-4.078764	1.648284	0.950337
H	-3.151221	2.050199	-0.476969
H	4.486353	-0.951603	-0.258667
H	5.700697	-2.127666	-0.698395
H	-3.069329	3.804632	1.294190
H	-2.392207	2.657283	2.413551
H	5.802826	-1.726963	1.726670
H	4.107953	-2.139763	1.923405
H	5.264825	-3.379313	1.449679
H	-1.519543	5.314338	-1.415465
H	-2.730000	4.499674	-0.591036
H	0.638017	4.385352	-1.402626
H	1.148797	3.710582	0.042429

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	1.441990
N1	C16	1.279053
N2	H42	1.008440
N2	C16	1.374161
N2	H43	1.007358
N3	H44	1.008866
N3	H45	1.007851
N3	C16	1.378906
C4	H17	1.096536
C4	C6	1.525063
C4	H18	1.093207
C4	C5	1.524638
C5	H20	1.095933
C5	C7	1.526385
C5	H19	1.095060
C6	H21	1.095878
C6	H22	1.095017
C6	C8	1.526430
C7	H24	1.095033
C7	H23	1.095850
C7	C9	1.524841
C8	H25	1.096023
C8	C10	1.524395
C8	H26	1.095135
C9	H28	1.094948
C9	C11	1.524802
C9	H27	1.094986
C10	H29	1.096442
C10	H30	1.092517
C10	C12	1.523248
C11	H32	1.095989
C11	H31	1.094990
C11	C13	1.526184
C12	H33	1.095280
C12	C14	1.530182
C12	H34	1.095402
C13	C15	1.522213
C13	H35	1.094776
C13	H36	1.093691
C14	H38	1.094857
C14	H37	1.101446
C15	H40	1.091004
C15	H39	1.091436
C15	H41	1.092477

Solvation input


CPCM Dielectric	-0.02290286Eh
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	-677.22944614	Eh
Nuclear Repulsion	1100.49548998	Eh
Electronic Energy	-1777.72493612	Eh
One Electron Energy	-3099.47268310	Eh
Two Electron Energy	1321.74774697	Eh
Potential Energy	-1351.00907784	Eh
Kinetic Energy	673.77963169	Eh
Virial Ratio	2.00512009
Dispersion correction	-0.016172227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.86661	-7.22134	-0.35473
y	-16.46205	17.30594	0.84389
z	-0.52373	-0.75601	-1.27974
μ [Debye]			3.99937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22944614	Eh
Final Single Point Energy	-677.24561837
CPCM Dielectric	-0.02290286	Eh
Nuclear Repulsion	1100.49548998	Eh
Dispersion correction	-0.016172227	Eh

Report data

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