dodine_CONF1135_octanol

Title:	dodine_CONF1135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401905
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_CONF1135_octanol
N	-2.107257	4.378702	1.539034
N	-3.703131	5.191106	-0.021744
N	-3.373022	6.237945	2.002534
C	0.438313	-1.801001	-0.129763
C	0.630594	-3.082921	-0.933007
C	-0.900933	-1.125402	-0.397519
C	1.929071	-3.829771	-0.635533
C	-1.103760	0.153331	0.406678
C	3.190350	-3.085541	-1.064731
C	-2.449517	0.816393	0.133176
C	4.489457	-3.830165	-0.765644
C	-2.740613	2.047295	0.986930
C	4.685944	-5.112399	-1.566832
C	-1.812694	3.231662	0.714483
C	6.026410	-5.776836	-1.290886
C	-3.012363	5.201941	1.166577
H	1.243716	-1.093499	-0.349887
H	0.520240	-2.031169	0.938660
H	0.582690	-2.853333	-2.003570
H	-0.213041	-3.751423	-0.732309
H	-1.712807	-1.826300	-0.173042
H	-0.985124	-0.898367	-1.466265
H	1.890723	-4.801931	-1.135189
H	1.984576	-4.045114	0.438010
H	-1.025442	-0.074003	1.475892
H	-0.287486	0.847499	0.184142
H	3.135253	-2.871386	-2.138555
H	3.227546	-2.112903	-0.566176
H	-2.513024	1.086800	-0.927055
H	-3.242671	0.080836	0.301702
H	4.537804	-4.059439	0.305011
H	5.332773	-3.161193	-0.966483
H	-2.678345	1.784668	2.047956
H	-3.775756	2.358097	0.812419
H	4.605596	-4.884314	-2.634773
H	3.883430	-5.821784	-1.347314
H	-0.784032	2.930137	0.927715
H	-1.825538	3.451148	-0.364753
H	6.858490	-5.114853	-1.539996
H	6.127739	-6.047253	-0.237775
H	6.149292	-6.689991	-1.875639
H	-4.595630	5.659150	-0.028991
H	-3.722652	4.325519	-0.534737
H	-3.655334	7.094378	1.549004
H	-2.707774	6.403553	2.741631

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	1.278931
N1	C14	1.443036
N2	C16	1.374549
N2	H42	1.007806
N2	H43	1.006372
N3	C16	1.379204
N3	H45	1.008090
N3	H44	1.009389
C4	H17	1.094389
C4	H18	1.096000
C4	C5	1.524956
C4	C6	1.523715
C5	C7	1.527193
C5	H20	1.094940
C5	H19	1.095952
C6	H21	1.095804
C6	H22	1.095833
C6	C8	1.524149
C7	C9	1.526078
C7	H24	1.096334
C7	H23	1.093719
C8	H26	1.094392
C8	H25	1.095917
C8	C10	1.524964
C9	H27	1.096356
C9	H28	1.093602
C9	C11	1.526957
C10	H30	1.094778
C10	H29	1.096012
C10	C12	1.526025
C11	H31	1.095995
C11	C13	1.524675
C11	H32	1.095008
C12	H33	1.094818
C12	H34	1.094794
C12	C14	1.529047
C13	C15	1.521339
C13	H35	1.094978
C13	H36	1.093364
C14	H37	1.092946
C14	H38	1.101403
C15	H40	1.091987
C15	H39	1.092078
C15	H41	1.091278

Solvation input


CPCM Dielectric	-0.02409467Eh
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	-677.22996260	Eh
Nuclear Repulsion	1044.20994266	Eh
Electronic Energy	-1721.43990526	Eh
One Electron Energy	-2986.58934583	Eh
Two Electron Energy	1265.14944057	Eh
Potential Energy	-1351.00369252	Eh
Kinetic Energy	673.77372992	Eh
Virial Ratio	2.00512966
Dispersion correction	-0.015552186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.24559	-16.35253	-1.10694
y	-24.48600	25.08766	0.60166
z	-6.99647	6.03881	-0.95766
μ [Debye]			4.02248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2299626	Eh
Final Single Point Energy	-677.24551479
CPCM Dielectric	-0.02409467	Eh
Nuclear Repulsion	1044.20994266	Eh
Dispersion correction	-0.015552186	Eh

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