dodine_CONF1502_octanol

Title:	dodine_CONF1502_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401869
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_CONF1502_octanol
N	-1.474529	2.998196	0.799760
N	-0.377149	4.968515	0.082751
N	0.127251	4.000485	2.110839
C	-1.043142	-2.387145	0.726743
C	-0.187217	-3.651515	0.749901
C	-1.837314	-2.198779	-0.561110
C	0.915395	-3.714107	-0.305240
C	-2.747260	-0.972804	-0.552410
C	1.939242	-2.588812	-0.207464
C	-1.997916	0.354330	-0.523379
C	3.086274	-2.752848	-1.197772
C	-2.921281	1.564715	-0.540066
C	4.089800	-1.603258	-1.198905
C	-2.178820	2.890937	-0.453594
C	4.854517	-1.444516	0.107470
C	-0.631891	3.945275	0.960482
H	-0.411732	-1.513931	0.911731
H	-1.744326	-2.425662	1.567251
H	-0.838255	-4.524394	0.633595
H	0.269750	-3.748879	1.740321
H	-2.444903	-3.094038	-0.731718
H	-1.158273	-2.129904	-1.417673
H	0.477973	-3.721147	-1.308768
H	1.434066	-4.673207	-0.203832
H	-3.389444	-0.999638	-1.439056
H	-3.422685	-1.028051	0.309030
H	1.453790	-1.623129	-0.385095
H	2.327081	-2.548842	0.815863
H	-1.362007	0.408219	0.363406
H	-1.322726	0.403879	-1.386221
H	2.669555	-2.857922	-2.205032
H	3.613245	-3.691437	-0.991648
H	-3.630083	1.499533	0.292268
H	-3.521313	1.557506	-1.455909
H	3.570124	-0.668641	-1.433782
H	4.804923	-1.761062	-2.011350
H	-1.510320	2.961894	-1.327487
H	-2.907873	3.704956	-0.574709
H	5.378896	-2.365277	0.373044
H	5.602569	-0.653273	0.033446
H	4.198646	-1.188640	0.940790
H	0.529088	5.406073	0.140802
H	-0.691869	4.847881	-0.866181
H	0.351866	4.924735	2.447911
H	-0.218059	3.401769	2.844321

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	1.441675
N1	C16	1.277822
N2	H42	1.008014
N2	C16	1.371979
N2	H43	1.007012
N3	H44	1.009112
N3	H45	1.007817
N3	C16	1.379372
C4	H17	1.093344
C4	H18	1.095261
C4	C6	1.524715
C4	C5	1.527015
C5	H20	1.095094
C5	C7	1.527414
C5	H19	1.095123
C6	H21	1.095336
C6	H22	1.095235
C6	C8	1.526791
C7	C9	1.524504
C7	H23	1.094740
C7	H24	1.095069
C8	C10	1.524350
C8	H25	1.095108
C8	H26	1.096052
C9	H28	1.095087
C9	C11	1.524238
C9	H27	1.095336
C10	H30	1.096737
C10	C12	1.522469
C10	H29	1.092553
C11	H31	1.095111
C11	H32	1.095963
C11	C13	1.525983
C12	C14	1.522363
C12	H34	1.094924
C12	H33	1.095184
C13	H36	1.093787
C13	C15	1.522040
C13	H35	1.094870
C14	H38	1.099461
C14	H37	1.102550
C15	H40	1.091388
C15	H41	1.090899
C15	H39	1.092384

Solvation input


CPCM Dielectric	-0.02238551Eh
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	-677.23032610	Eh
Nuclear Repulsion	1111.46722484	Eh
Electronic Energy	-1788.69755094	Eh
One Electron Energy	-3121.67014922	Eh
Two Electron Energy	1332.97259828	Eh
Potential Energy	-1351.01821276	Eh
Kinetic Energy	673.78788666	Eh
Virial Ratio	2.00510908
Dispersion correction	-0.016397412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.58285	-6.81755	0.76529
y	-15.10573	16.46477	1.35904
z	-4.23136	3.87811	-0.35325
μ [Debye]			4.06485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2303261	Eh
Final Single Point Energy	-677.24672351
CPCM Dielectric	-0.02238551	Eh
Nuclear Repulsion	1111.46722484	Eh
Dispersion correction	-0.016397412	Eh

Report data

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