dodine_CONF64_octanol

Title:	dodine_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401776
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_CONF64_octanol
N	-0.898749	2.671450	0.758049
N	0.670164	2.370397	-0.999922
N	1.355842	2.569033	1.186926
C	-1.194287	-2.049855	0.109246
C	-0.199935	-2.962449	-0.598337
C	-2.414526	-1.733984	-0.748742
C	0.955781	-3.435701	0.280658
C	-3.471771	-0.884702	-0.045297
C	1.840874	-2.334643	0.861141
C	-2.990902	0.479818	0.442858
C	2.479912	-1.426231	-0.183426
C	-2.495310	1.393332	-0.669965
C	3.567627	-0.530507	0.398214
C	-1.999463	2.751323	-0.171020
C	4.152823	0.433775	-0.622070
C	0.292278	2.539765	0.311621
H	-0.695678	-1.119989	0.399998
H	-1.521752	-2.522812	1.042705
H	0.187600	-2.455445	-1.488105
H	-0.729342	-3.845784	-0.970334
H	-2.880560	-2.673860	-1.062182
H	-2.092698	-1.244022	-1.673379
H	1.583199	-4.117426	-0.303078
H	0.551352	-4.033732	1.103902
H	-4.319351	-0.743545	-0.724420
H	-3.863411	-1.447391	0.808492
H	1.272408	-1.724921	1.571096
H	2.631189	-2.811327	1.450630
H	-3.817200	0.975141	0.963861
H	-2.205071	0.352771	1.191720
H	1.714565	-0.797989	-0.652670
H	2.909383	-2.035061	-0.987612
H	-3.307346	1.564248	-1.385252
H	-1.697087	0.901766	-1.234259
H	4.365982	-1.153803	0.812125
H	3.161330	0.031990	1.245130
H	-1.780216	3.383651	-1.045893
H	-2.830161	3.252116	0.336478
H	4.926170	1.065956	-0.183207
H	4.604223	-0.101914	-1.459660
H	3.385491	1.091501	-1.035403
H	1.594134	2.691917	-1.245066
H	-0.016390	2.595517	-1.701836
H	2.159166	2.014366	0.933273
H	1.090299	2.444805	2.151057

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	1.442609
N1	C16	1.278743
N2	C16	1.375365
N2	H42	1.008559
N2	H43	1.007332
N3	C16	1.377746
N3	H44	1.008625
N3	H45	1.007717
C4	C5	1.523889
C4	H18	1.096480
C4	H17	1.094440
C4	C6	1.524763
C5	H19	1.094954
C5	H20	1.094959
C5	C7	1.527180
C6	H22	1.094801
C6	H21	1.094897
C6	C8	1.527705
C7	H23	1.095057
C7	C9	1.527311
C7	H24	1.094959
C8	H26	1.094969
C8	H25	1.095228
C8	C10	1.526907
C9	H28	1.095136
C9	H27	1.094966
C9	C11	1.524697
C10	H30	1.092916
C10	H29	1.095243
C10	C12	1.522660
C11	C13	1.524385
C11	H31	1.095734
C11	H32	1.096282
C12	C14	1.529363
C12	H33	1.095559
C12	H34	1.094178
C13	H35	1.094162
C13	H36	1.094873
C13	C15	1.520945
C14	H38	1.094718
C14	H37	1.101504
C15	H40	1.091917
C15	H41	1.091900
C15	H39	1.091017

Solvation input


CPCM Dielectric	-0.02288750Eh
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	-677.22883231	Eh
Nuclear Repulsion	1195.94102100	Eh
Electronic Energy	-1873.16985331	Eh
One Electron Energy	-3289.75477756	Eh
Two Electron Energy	1416.58492425	Eh
Potential Energy	-1351.00543010	Eh
Kinetic Energy	673.77659779	Eh
Virial Ratio	2.00512371
Dispersion correction	-0.020654710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.82044	-2.72657	1.09387
y	-10.11599	9.88773	-0.22826
z	-3.23479	2.20038	-1.03441
μ [Debye]			3.87043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22883231	Eh
Final Single Point Energy	-677.24948702
CPCM Dielectric	-0.0228875	Eh
Nuclear Repulsion	1195.941021	Eh
Dispersion correction	-0.020654710	Eh

Report data

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