dodine_CONF401_octanol

Title:	dodine_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401816
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_CONF401_octanol
N	-2.845051	3.556278	0.460528
N	-2.383988	5.859933	0.179875
N	-3.909428	4.781443	-1.168893
C	-0.506590	-2.718431	0.264467
C	-0.111453	-3.606326	-0.914151
C	-0.509480	-1.227905	-0.053629
C	1.294986	-3.381849	-1.466505
C	-1.038058	-0.368801	1.089112
C	2.408384	-3.637463	-0.457228
C	-1.093646	1.114299	0.743916
C	3.801845	-3.537965	-1.065953
C	-1.632229	1.982274	1.874050
C	4.918325	-3.808060	-0.064519
C	-1.828733	3.439873	1.477716
C	6.305858	-3.723696	-0.682956
C	-3.014933	4.679561	-0.123677
H	0.150894	-2.909748	1.118423
H	-1.509337	-3.010718	0.592934
H	-0.835226	-3.458767	-1.722491
H	-0.207173	-4.654938	-0.613893
H	-1.121179	-1.053160	-0.946226
H	0.501542	-0.896037	-0.310947
H	1.387795	-2.364953	-1.860864
H	1.436792	-4.045657	-2.325566
H	-2.042180	-0.711093	1.363087
H	-0.414364	-0.518773	1.977516
H	2.330248	-2.928132	0.373023
H	2.275632	-4.633094	-0.018613
H	-0.091661	1.462859	0.468435
H	-1.718196	1.251526	-0.143464
H	3.938891	-2.541937	-1.501510
H	3.885494	-4.245793	-1.898174
H	-0.948660	1.938642	2.727268
H	-2.588502	1.581230	2.224731
H	4.775959	-4.800051	0.375540
H	4.843264	-3.095881	0.763070
H	-2.096196	4.009962	2.378838
H	-0.853781	3.839878	1.154196
H	6.424994	-4.448160	-1.491229
H	6.496162	-2.733078	-1.100918
H	7.086288	-3.923930	0.052842
H	-2.318259	6.543380	-0.557748
H	-1.542392	5.797810	0.729192
H	-4.398452	5.660421	-1.247627
H	-4.532942	3.992627	-1.234029

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	1.442610
N1	C16	1.277466
N2	H43	1.006922
N2	H42	1.007724
N2	C16	1.372412
N3	C16	1.379485
N3	H44	1.008933
N3	H45	1.007593
C4	H17	1.094590
C4	C5	1.527623
C4	C6	1.524094
C4	H18	1.094908
C5	H20	1.094945
C5	C7	1.527598
C5	H19	1.095004
C6	H21	1.096103
C6	C8	1.524241
C6	H22	1.094767
C7	H23	1.094628
C7	H24	1.094868
C7	C9	1.524347
C8	C10	1.523757
C8	H25	1.095667
C8	H26	1.095786
C9	C11	1.523870
C9	H28	1.096033
C9	H27	1.094793
C10	C12	1.523370
C10	H30	1.093772
C10	H29	1.096065
C11	H31	1.095702
C11	H32	1.095723
C11	C13	1.523926
C12	C14	1.523250
C12	H33	1.094144
C12	H34	1.094656
C13	H35	1.094516
C13	C15	1.521456
C13	H36	1.094412
C14	H37	1.099345
C14	H38	1.102361
C15	H39	1.091946
C15	H41	1.091129
C15	H40	1.091894

Solvation input


CPCM Dielectric	-0.02255905Eh
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	-677.23297073	Eh
Nuclear Repulsion	1059.95759804	Eh
Electronic Energy	-1737.19056877	Eh
One Electron Energy	-3018.55069802	Eh
Two Electron Energy	1281.36012926	Eh
Potential Energy	-1351.01922329	Eh
Kinetic Energy	673.78625256	Eh
Virial Ratio	2.00511545
Dispersion correction	-0.015349164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.31362	-17.15775	0.15587
y	-19.53838	21.09124	1.55287
z	-0.56030	0.30989	-0.25040
μ [Debye]			4.01764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23297073	Eh
Final Single Point Energy	-677.24831989
CPCM Dielectric	-0.02255905	Eh
Nuclear Repulsion	1059.95759804	Eh
Dispersion correction	-0.015349164	Eh

Report data

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