dodine_CONF835_octanol

Title:	dodine_CONF835_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401756
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_CONF835_octanol
N	-0.478765	2.748380	-0.341472
N	0.086786	4.575443	1.047364
N	1.538370	3.824454	-0.580740
C	-1.586981	-2.910502	0.538368
C	-0.601486	-4.074512	0.443546
C	-1.982777	-2.319429	-0.811144
C	0.739844	-3.734556	-0.208586
C	-2.754114	-1.004683	-0.720936
C	1.453997	-2.538848	0.410884
C	-1.922105	0.147824	-0.165139
C	2.836081	-2.297363	-0.184678
C	-2.582173	1.508919	-0.337384
C	3.552746	-1.070203	0.374546
C	-1.780381	2.652480	0.270328
C	2.893659	0.255436	0.015692
C	0.317432	3.671911	0.042221
H	-1.160673	-2.134068	1.178915
H	-2.489681	-3.251307	1.055597
H	-1.063665	-4.898958	-0.109524
H	-0.416873	-4.457229	1.452526
H	-2.577674	-3.057320	-1.359315
H	-1.090051	-2.144996	-1.420372
H	0.600280	-3.550668	-1.278668
H	1.387498	-4.615284	-0.144847
H	-3.102535	-0.737218	-1.724159
H	-3.657102	-1.138685	-0.114925
H	0.840131	-1.643008	0.281202
H	1.547821	-2.686882	1.493266
H	-1.714951	-0.014834	0.897789
H	-0.948580	0.158106	-0.664395
H	2.751957	-2.198817	-1.273197
H	3.457583	-3.181732	-0.010437
H	-3.575544	1.498944	0.123325
H	-2.739877	1.707141	-1.402907
H	4.581534	-1.061773	0.003590
H	3.626917	-1.159083	1.463329
H	-2.364464	3.579032	0.154429
H	-1.711936	2.483274	1.356395
H	2.827175	0.381894	-1.067613
H	1.883330	0.337999	0.418159
H	3.466345	1.097335	0.409166
H	0.612157	5.435513	1.023652
H	-0.870144	4.714282	1.328857
H	2.291191	4.172883	-0.006395
H	1.815449	3.017344	-1.117906

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	1.441423
N1	C16	1.278303
N2	C16	1.371087
N2	H42	1.008116
N2	H43	1.007090
N3	C16	1.379144
N3	H44	1.008967
N3	H45	1.008339
C4	H17	1.093110
C4	H18	1.094779
C4	C5	1.528107
C4	C6	1.525518
C5	H20	1.094804
C5	H19	1.095083
C5	C7	1.529710
C6	H21	1.094932
C6	H22	1.094781
C6	C8	1.526976
C7	H24	1.095080
C7	H23	1.094700
C7	C9	1.524295
C8	H26	1.095716
C8	H25	1.095167
C8	C10	1.526244
C9	H28	1.096480
C9	H27	1.093699
C9	C11	1.524193
C10	H29	1.095074
C10	H30	1.094127
C10	C12	1.522477
C11	H32	1.094867
C11	H31	1.096203
C11	C13	1.527174
C12	H33	1.095052
C12	H34	1.095218
C12	C14	1.523127
C13	H35	1.093656
C13	H36	1.094920
C13	C15	1.523316
C14	H38	1.101298
C14	H37	1.101401
C15	H39	1.092685
C15	H40	1.090670
C15	H41	1.091597

Solvation input


CPCM Dielectric	-0.02261432Eh
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	-677.22938514	Eh
Nuclear Repulsion	1156.79985084	Eh
Electronic Energy	-1834.02923598	Eh
One Electron Energy	-3212.39836742	Eh
Two Electron Energy	1378.36913144	Eh
Potential Energy	-1351.00400415	Eh
Kinetic Energy	673.77461901	Eh
Virial Ratio	2.00512748
Dispersion correction	-0.018826320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92352	-1.37030	0.55322
y	-12.70187	13.96026	1.25839
z	1.04160	-0.13568	0.90592
μ [Debye]			4.18454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22938514	Eh
Final Single Point Energy	-677.24821146
CPCM Dielectric	-0.02261432	Eh
Nuclear Repulsion	1156.79985084	Eh
Dispersion correction	-0.018826320	Eh

Report data

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