dodine_CONF972_octanol

Title:	dodine_CONF972_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401735
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_CONF972_octanol
N	-1.241071	3.799110	0.360642
N	-2.454100	5.439123	1.559643
N	-0.319874	5.859521	0.794940
C	-1.189515	-2.955038	-0.744167
C	-0.031980	-3.761449	-0.159951
C	-1.435267	-1.615894	-0.058020
C	1.341126	-3.122661	-0.342713
C	-2.651846	-0.883604	-0.613994
C	2.468757	-3.998308	0.193826
C	-2.976175	0.429550	0.094413
C	3.859144	-3.375645	0.096594
C	-1.905506	1.501223	-0.065196
C	4.357119	-3.159208	-1.328327
C	-2.298699	2.836206	0.549276
C	5.781680	-2.626545	-1.376918
C	-1.360308	4.958514	0.884650
H	-2.102793	-3.555826	-0.681296
H	-1.011999	-2.788906	-1.812727
H	-0.022568	-4.751905	-0.626778
H	-0.214220	-3.934626	0.906632
H	-0.548735	-0.983681	-0.155214
H	-1.575273	-1.781400	1.016724
H	1.375411	-2.152309	0.162915
H	1.496852	-2.916972	-1.406733
H	-2.500898	-0.688289	-1.681727
H	-3.522036	-1.545078	-0.549268
H	2.261337	-4.232850	1.243009
H	2.466051	-4.958684	-0.333939
H	-3.924394	0.813895	-0.296259
H	-3.147299	0.234587	1.159108
H	4.570615	-4.022100	0.621126
H	3.869240	-2.420479	0.633597
H	-1.695700	1.650247	-1.129725
H	-0.967039	1.173381	0.390320
H	3.696933	-2.465511	-1.856043
H	4.302875	-4.105865	-1.875829
H	-3.242217	3.167840	0.089599
H	-2.532313	2.671555	1.613963
H	6.120372	-2.479292	-2.403718
H	5.865296	-1.666021	-0.864210
H	6.481050	-3.314748	-0.897512
H	-2.293872	6.190324	2.212428
H	-3.111515	4.758575	1.904084
H	-0.580323	6.832146	0.728594
H	0.366911	5.604125	0.102989

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	1.277897
N1	C14	1.442686
N2	C16	1.372218
N2	H42	1.008020
N2	H43	1.006966
N3	H44	1.009076
N3	H45	1.007818
N3	C16	1.379262
C4	H17	1.094977
C4	H18	1.095871
C4	C6	1.524631
C4	C5	1.526923
C5	C7	1.525409
C5	H20	1.095811
C5	H19	1.094997
C6	H22	1.096389
C6	C8	1.524933
C6	H21	1.093197
C7	H24	1.094850
C7	H23	1.094723
C7	C9	1.525183
C8	H26	1.094974
C8	H25	1.095896
C8	C10	1.526893
C9	C11	1.526545
C9	H27	1.094905
C9	H28	1.095840
C10	H29	1.095201
C10	H30	1.095842
C10	C12	1.523250
C11	H31	1.095093
C11	C13	1.524868
C11	H32	1.095818
C12	H34	1.093479
C12	H33	1.095193
C12	C14	1.521301
C13	H36	1.094925
C13	C15	1.521665
C13	H35	1.093410
C14	H37	1.100686
C14	H38	1.102381
C15	H40	1.092002
C15	H39	1.091198
C15	H41	1.092049

Solvation input


CPCM Dielectric	-0.02334097Eh
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	-677.23208558	Eh
Nuclear Repulsion	1061.88593551	Eh
Electronic Energy	-1739.11802109	Eh
One Electron Energy	-3022.31906741	Eh
Two Electron Energy	1283.20104632	Eh
Potential Energy	-1351.01190452	Eh
Kinetic Energy	673.77981894	Eh
Virial Ratio	2.00512373
Dispersion correction	-0.015205140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09528	-9.83084	-0.73556
y	-20.26732	21.45945	1.19213
z	-3.50552	4.26246	0.75693
μ [Debye]			4.04711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23208558	Eh
Final Single Point Energy	-677.24729072
CPCM Dielectric	-0.02334097	Eh
Nuclear Repulsion	1061.88593551	Eh
Dispersion correction	-0.015205140	Eh

Report data

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