dodine_CONF4_octanol

Title:	dodine_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401818
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_CONF4_octanol
N	-0.185746	1.689143	-0.247912
N	-0.302207	3.896098	0.617074
N	1.343077	2.437048	1.294382
C	-1.765260	-2.593141	0.590312
C	-0.426229	-2.421849	-0.115101
C	-2.970110	-2.216673	-0.272861
C	0.759369	-2.940556	0.691896
C	-2.913551	-0.819725	-0.889436
C	2.109818	-2.625277	0.049592
C	-2.851661	0.313106	0.128792
C	2.510789	-1.158003	0.161841
C	-2.660625	1.693453	-0.495557
C	3.792806	-0.816082	-0.586141
C	-1.290708	1.911818	-1.145880
C	4.186111	0.646697	-0.441276
C	0.234877	2.637946	0.500379
H	-1.762813	-2.001362	1.511247
H	-1.879019	-3.634494	0.909501
H	-0.275477	-1.364278	-0.345497
H	-0.451858	-2.939744	-1.081059
H	-3.881621	-2.313595	0.326006
H	-3.064415	-2.948335	-1.081902
H	0.657830	-4.023257	0.816622
H	0.732613	-2.517974	1.702854
H	-2.058724	-0.763185	-1.568917
H	-3.797510	-0.679109	-1.520237
H	2.888077	-3.240273	0.512342
H	2.083281	-2.920182	-1.005816
H	-3.777181	0.310942	0.713498
H	-2.045787	0.136581	0.845518
H	2.630683	-0.903613	1.221660
H	1.707449	-0.515439	-0.210747
H	-2.816821	2.458499	0.271351
H	-3.432743	1.864329	-1.253570
H	3.665766	-1.054659	-1.646834
H	4.609267	-1.452025	-0.229271
H	-1.183090	1.219396	-1.985543
H	-1.286680	2.911547	-1.607875
H	3.400606	1.307773	-0.812836
H	4.369742	0.909517	0.602565
H	5.095539	0.874596	-0.999887
H	0.328355	4.630773	0.898644
H	-0.935873	4.188964	-0.108928
H	1.356138	2.930786	2.174096
H	1.591933	1.465385	1.396099

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	1.279488
N1	C14	1.441136
N2	H43	1.007165
N2	H42	1.008284
N2	C16	1.372962
N3	H44	1.008883
N3	H45	1.008169
N3	C16	1.378009
C4	C6	1.529202
C4	H17	1.094682
C4	C5	1.523139
C4	H18	1.095098
C5	H19	1.092824
C5	H20	1.096333
C5	C7	1.525104
C6	H21	1.094937
C6	C8	1.528014
C6	H22	1.094884
C7	H24	1.096051
C7	H23	1.094581
C7	C9	1.528289
C8	H25	1.093444
C8	H26	1.095019
C8	C10	1.524442
C9	C11	1.525212
C9	H28	1.096157
C9	H27	1.094552
C10	H30	1.092836
C10	H29	1.094748
C10	C12	1.526979
C11	H32	1.094105
C11	H31	1.096497
C11	C13	1.523140
C12	C14	1.532082
C12	H34	1.095422
C12	H33	1.094459
C13	H35	1.094590
C13	H36	1.094709
C13	C15	1.521643
C14	H38	1.101324
C14	H37	1.093647
C15	H40	1.091970
C15	H39	1.091832
C15	H41	1.091349

Solvation input


CPCM Dielectric	-0.02065017Eh
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	-677.22761904	Eh
Nuclear Repulsion	1191.42888823	Eh
Electronic Energy	-1868.65650727	Eh
One Electron Energy	-3281.86613775	Eh
Two Electron Energy	1413.20963048	Eh
Potential Energy	-1351.00996092	Eh
Kinetic Energy	673.78234188	Eh
Virial Ratio	2.00511334
Dispersion correction	-0.020370167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43492	-2.46878	-0.03386
y	-7.93758	9.37896	1.44138
z	-1.43122	2.05746	0.62624
μ [Debye]			3.99548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22761904	Eh
Final Single Point Energy	-677.24798921
CPCM Dielectric	-0.02065017	Eh
Nuclear Repulsion	1191.42888823	Eh
Dispersion correction	-0.020370167	Eh

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