dodine_CONF317_octanol

Title:	dodine_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401823
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_CONF317_octanol
N	-0.449758	2.905020	0.486239
N	-0.321559	2.301511	-1.815762
N	1.565512	2.796097	-0.605099
C	-1.454676	-2.289164	-0.953958
C	-0.250516	-2.507227	-0.046147
C	-2.771692	-2.060955	-0.214572
C	1.020664	-2.822568	-0.824887
C	-2.777341	-0.886760	0.762849
C	2.238635	-3.107195	0.051311
C	-2.339775	0.431167	0.138092
C	2.683824	-1.956197	0.950724
C	-2.475505	1.620329	1.078859
C	3.105952	-0.698754	0.199098
C	-1.888848	2.918501	0.526516
C	3.645273	0.380942	1.125638
C	0.189991	2.676457	-0.594858
H	-1.571681	-3.160079	-1.607343
H	-1.250675	-1.445929	-1.622311
H	-0.462195	-3.325862	0.651984
H	-0.092489	-1.617746	0.571419
H	-3.039485	-2.973871	0.327511
H	-3.564463	-1.910171	-0.954734
H	1.238096	-1.999002	-1.513087
H	0.840225	-3.696049	-1.460140
H	-3.786318	-0.781330	1.175114
H	-2.131347	-1.108456	1.618638
H	2.027537	-3.981913	0.675317
H	3.076974	-3.395700	-0.591503
H	-1.300830	0.343490	-0.187069
H	-2.926712	0.620930	-0.768705
H	3.526699	-2.300534	1.559172
H	1.891446	-1.703976	1.663026
H	-1.984459	1.396256	2.031863
H	-3.533292	1.783797	1.309249
H	2.260509	-0.297518	-0.367350
H	3.868647	-0.960189	-0.541633
H	-2.371686	3.142806	-0.438135
H	-2.195450	3.732774	1.190818
H	4.503930	0.020031	1.696022
H	3.972654	1.263012	0.572729
H	2.889071	0.703754	1.844307
H	0.200334	2.599503	-2.625426
H	-1.315523	2.400605	-1.941331
H	2.061418	2.142214	-1.192647
H	1.965728	2.856043	0.318185

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	1.439717
N1	C16	1.276828
N2	H43	1.006753
N2	C16	1.375818
N2	H42	1.008329
N3	H45	1.008077
N3	H44	1.009306
N3	C16	1.380752
C4	C5	1.523704
C4	H17	1.095032
C4	H18	1.095152
C4	C6	1.527515
C5	C7	1.523737
C5	H20	1.094320
C5	H19	1.096521
C6	H22	1.095017
C6	C8	1.527782
C6	H21	1.094981
C7	C9	1.527151
C7	H23	1.095060
C7	H24	1.095022
C8	C10	1.522733
C8	H26	1.094912
C8	H25	1.095040
C9	H27	1.095024
C9	C11	1.527067
C9	H28	1.095106
C10	H30	1.096716
C10	C12	1.522357
C10	H29	1.092165
C11	C13	1.524564
C11	H31	1.095087
C11	H32	1.094921
C12	C14	1.527907
C12	H34	1.094858
C12	H33	1.095240
C13	H35	1.093905
C13	C15	1.521541
C13	H36	1.094867
C14	H38	1.094688
C14	H37	1.101815
C15	H40	1.091299
C15	H41	1.092032
C15	H39	1.092193

Solvation input


CPCM Dielectric	-0.02195666Eh
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	-677.22805722	Eh
Nuclear Repulsion	1193.23340264	Eh
Electronic Energy	-1870.46145986	Eh
One Electron Energy	-3284.44215067	Eh
Two Electron Energy	1413.98069081	Eh
Potential Energy	-1351.01332177	Eh
Kinetic Energy	673.78526454	Eh
Virial Ratio	2.00510963
Dispersion correction	-0.020407202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.50322	-2.37855	0.12467
y	-10.96499	10.58479	-0.38020
z	1.21151	-2.61037	-1.39886
μ [Debye]			3.69821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22805722	Eh
Final Single Point Energy	-677.24846443
CPCM Dielectric	-0.02195666	Eh
Nuclear Repulsion	1193.23340264	Eh
Dispersion correction	-0.020407202	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License