dodine_CONF505_octanol

Title:	dodine_CONF505_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401798
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_CONF505_octanol
N	-1.196016	3.655601	0.199611
N	-3.175973	4.547024	1.164556
N	-2.519961	5.132440	-0.960487
C	-0.685593	-2.128939	-0.903718
C	-0.113166	-2.953243	0.244979
C	-2.085543	-1.582346	-0.630407
C	1.183032	-3.682758	-0.097623
C	-2.200364	-0.634312	0.561084
C	2.364743	-2.766048	-0.392861
C	-1.366904	0.634761	0.430653
C	3.656333	-3.530597	-0.655401
C	-1.608038	1.617611	1.570089
C	4.848602	-2.626801	-0.942976
C	-0.861179	2.942799	1.407693
C	6.131221	-3.402642	-1.203475
C	-2.242586	4.389998	0.168224
H	-0.731116	-2.758002	-1.799239
H	-0.008693	-1.307382	-1.154185
H	-0.861297	-3.691437	0.553278
H	0.055374	-2.315511	1.119019
H	-2.767725	-2.425293	-0.477885
H	-2.444099	-1.064565	-1.526121
H	1.010514	-4.340425	-0.957007
H	1.448987	-4.340799	0.735989
H	-3.252418	-0.352593	0.674194
H	-1.934968	-1.156525	1.486147
H	2.142991	-2.132954	-1.257644
H	2.511590	-2.084221	0.452672
H	-0.301200	0.384664	0.395586
H	-1.596200	1.118967	-0.523260
H	3.508511	-4.212776	-1.500148
H	3.884505	-4.165078	0.208381
H	-1.299828	1.160340	2.516214
H	-2.681913	1.811175	1.664232
H	4.998963	-1.946388	-0.098929
H	4.623680	-1.992848	-1.806265
H	-1.009449	3.540607	2.320455
H	0.211959	2.728293	1.384387
H	6.404382	-4.018450	-0.343905
H	6.026567	-4.068501	-2.062594
H	6.970918	-2.736226	-1.407093
H	-3.685424	5.417086	1.170280
H	-2.907403	4.250188	2.088360
H	-3.497172	5.268318	-1.170566
H	-1.992053	4.842353	-1.768164

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	1.278919
N1	C14	1.442104
N2	H42	1.008256
N2	H43	1.006804
N2	C16	1.374244
N3	C16	1.379183
N3	H44	1.008731
N3	H45	1.007561
C4	H17	1.095331
C4	H18	1.093564
C4	C5	1.525338
C4	C6	1.527522
C5	C7	1.526335
C5	H20	1.095013
C5	H19	1.095298
C6	H22	1.094972
C6	H21	1.095078
C6	C8	1.526959
C7	C9	1.524455
C7	H24	1.094833
C7	H23	1.095824
C8	H26	1.094935
C8	H25	1.094978
C8	C10	1.523881
C9	C11	1.523702
C9	H27	1.094455
C9	H28	1.096074
C10	H30	1.094067
C10	C12	1.523960
C10	H29	1.095218
C11	H31	1.095818
C11	H32	1.095786
C11	C13	1.523500
C12	H34	1.095234
C12	H33	1.095099
C12	C14	1.529802
C13	H35	1.094525
C13	H36	1.094420
C13	C15	1.521480
C14	H37	1.101133
C14	H38	1.094615
C15	H41	1.091174
C15	H40	1.091973
C15	H39	1.092107

Solvation input


CPCM Dielectric	-0.02290158Eh
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	-677.22961661	Eh
Nuclear Repulsion	1089.14270126	Eh
Electronic Energy	-1766.37231787	Eh
One Electron Energy	-3076.79145967	Eh
Two Electron Energy	1310.41914180	Eh
Potential Energy	-1351.01378850	Eh
Kinetic Energy	673.78417188	Eh
Virial Ratio	2.00511357
Dispersion correction	-0.016394920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.91088	-13.25579	-1.34491
y	-19.38664	20.02876	0.64212
z	-0.92265	1.44487	0.52222
μ [Debye]			4.01396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22961661	Eh
Final Single Point Energy	-677.24601153
CPCM Dielectric	-0.02290158	Eh
Nuclear Repulsion	1089.14270126	Eh
Dispersion correction	-0.016394920	Eh

Report data

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