dodine_CONF1342_octanol

Title:	dodine_CONF1342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401884
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_CONF1342_octanol
N	-2.468950	4.550492	1.314975
N	-4.577207	5.412380	0.678625
N	-3.173737	6.608316	2.061986
C	0.226976	-2.325563	-0.215094
C	1.586366	-1.941709	-0.790202
C	-0.867418	-1.286861	-0.451231
C	2.689964	-2.968245	-0.541281
C	-0.651418	0.036963	0.273454
C	2.482887	-4.302641	-1.250915
C	-1.800907	1.018105	0.078942
C	3.587369	-5.325478	-0.995386
C	-1.591740	2.335898	0.811713
C	4.951074	-4.944917	-1.560697
C	-2.739453	3.315448	0.620413
C	5.995178	-6.031205	-1.348690
C	-3.372572	5.454680	1.333085
H	0.328018	-2.506080	0.861484
H	-0.099579	-3.274706	-0.649057
H	1.905019	-0.986486	-0.363723
H	1.487148	-1.770610	-1.868505
H	-1.826088	-1.708563	-0.131735
H	-0.964866	-1.102063	-1.527101
H	2.783374	-3.143375	0.536915
H	3.641511	-2.531524	-0.857399
H	-0.518239	-0.157011	1.343917
H	0.276699	0.506773	-0.066444
H	1.530948	-4.740440	-0.937769
H	2.393622	-4.128410	-2.329546
H	-1.932658	1.213107	-0.991407
H	-2.734211	0.554632	0.418444
H	3.285607	-6.284484	-1.429349
H	3.677163	-5.500189	0.082917
H	-0.664154	2.805046	0.468125
H	-1.461999	2.145353	1.882094
H	5.303699	-4.016136	-1.104272
H	4.852069	-4.738176	-2.631371
H	-2.882037	3.476109	-0.459245
H	-3.666003	2.830607	0.968731
H	6.962931	-5.744983	-1.763899
H	6.143732	-6.238470	-0.286727
H	5.699131	-6.967844	-1.825990
H	-5.318473	5.988698	1.045050
H	-4.900874	4.508973	0.373369
H	-3.591367	7.446471	1.686132
H	-2.211371	6.750167	2.325899

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	1.278443
N1	C14	1.442540
N2	H42	1.007911
N2	H43	1.007018
N2	C16	1.371588
N3	H45	1.007929
N3	H44	1.009051
N3	C16	1.379024
C4	H18	1.093542
C4	H17	1.096274
C4	C5	1.525134
C4	C6	1.527207
C5	H19	1.093561
C5	C7	1.527634
C5	H20	1.096292
C6	C8	1.524577
C6	H22	1.095967
C6	H21	1.094970
C7	H24	1.093662
C7	H23	1.096313
C7	C9	1.525475
C8	H25	1.096017
C8	C10	1.523745
C8	H26	1.094373
C9	H28	1.096252
C9	C11	1.526883
C9	H27	1.093580
C10	H29	1.095916
C10	C12	1.522262
C10	H30	1.095959
C11	H32	1.096049
C11	C13	1.524498
C11	H31	1.095024
C12	H34	1.094923
C12	H33	1.094791
C12	C14	1.520973
C13	C15	1.521552
C13	H36	1.094937
C13	H35	1.093299
C14	H38	1.102221
C14	H37	1.100819
C15	H40	1.092150
C15	H39	1.091269
C15	H41	1.092132

Solvation input


CPCM Dielectric	-0.02367513Eh
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	-677.23183198	Eh
Nuclear Repulsion	1032.24726076	Eh
Electronic Energy	-1709.47909273	Eh
One Electron Energy	-2962.91322181	Eh
Two Electron Energy	1253.43412907	Eh
Potential Energy	-1351.01440213	Eh
Kinetic Energy	673.78257015	Eh
Virial Ratio	2.00511925
Dispersion correction	-0.015001702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.29362	-17.68677	-1.39316
y	-25.63042	26.37084	0.74041
z	-6.88601	6.49656	-0.38945
μ [Debye]			4.13054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23183198	Eh
Final Single Point Energy	-677.24683368
CPCM Dielectric	-0.02367513	Eh
Nuclear Repulsion	1032.24726076	Eh
Dispersion correction	-0.015001702	Eh

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