dodine_CONF123_octanol

Title:	dodine_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401893
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_CONF123_octanol
N	-1.268031	2.248986	-0.378871
N	0.167921	2.410747	1.493607
N	1.003183	2.497998	-0.654562
C	-1.284761	-2.134906	-0.741702
C	-0.298580	-1.622447	0.301363
C	-2.733314	-2.203813	-0.256541
C	1.130121	-1.519789	-0.218685
C	-3.308985	-0.876514	0.235067
C	2.094157	-0.956936	0.819922
C	-3.393156	0.206497	-0.838844
C	3.504100	-0.692537	0.299470
C	-3.621907	1.611578	-0.287059
C	4.273449	-1.947318	-0.097931
C	-2.424793	2.167188	0.478975
C	5.699176	-1.649701	-0.536841
C	-0.111986	2.382825	0.149614
H	-0.977343	-3.134962	-1.064393
H	-1.220191	-1.506427	-1.635547
H	-0.324393	-2.277125	1.180278
H	-0.608626	-0.634731	0.655822
H	-2.799956	-2.937476	0.553569
H	-3.360135	-2.593702	-1.065467
H	1.141801	-0.872447	-1.103875
H	1.467331	-2.504312	-0.557970
H	-4.310805	-1.052979	0.639412
H	-2.715558	-0.523377	1.082487
H	1.680173	-0.020915	1.208847
H	2.146440	-1.637423	1.677336
H	-2.479732	0.225137	-1.437913
H	-4.199749	-0.048524	-1.533325
H	4.072077	-0.163120	1.071814
H	3.453386	-0.009210	-0.556736
H	-4.495734	1.618556	0.372912
H	-3.854698	2.291030	-1.112307
H	3.751681	-2.469478	-0.904801
H	4.290082	-2.640622	0.749356
H	-2.701021	3.154059	0.877467
H	-2.254580	1.534795	1.362887
H	6.266294	-1.157521	0.256123
H	6.235585	-2.561741	-0.804043
H	5.718825	-0.992575	-1.408998
H	1.052714	2.805242	1.771052
H	-0.581301	2.666802	2.115218
H	1.864560	2.131649	-0.276328
H	0.844767	2.194268	-1.602519

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	1.442459
N1	C16	1.278143
N2	H42	1.007701
N2	C16	1.373115
N2	H43	1.006627
N3	H44	1.009576
N3	C16	1.379698
N3	H45	1.007953
C4	C5	1.524189
C4	H18	1.094584
C4	H17	1.094873
C4	C6	1.529194
C5	C7	1.523868
C5	H20	1.094236
C5	H19	1.096249
C6	C8	1.528005
C6	H22	1.095116
C6	H21	1.094980
C7	H23	1.096699
C7	C9	1.524754
C7	H24	1.094582
C8	H26	1.093152
C8	H25	1.094659
C8	C10	1.527509
C9	H28	1.095881
C9	C11	1.526013
C9	H27	1.094888
C10	H30	1.094501
C10	H29	1.092508
C10	C12	1.526776
C11	H31	1.095169
C11	H32	1.096630
C11	C13	1.524566
C12	H33	1.095073
C12	H34	1.094021
C12	C14	1.525973
C13	H36	1.094917
C13	C15	1.521156
C13	H35	1.093587
C14	H38	1.100088
C14	H37	1.099551
C15	H41	1.092181
C15	H40	1.091306
C15	H39	1.092088

Solvation input


CPCM Dielectric	-0.02255287Eh
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	-677.22806955	Eh
Nuclear Repulsion	1184.10952843	Eh
Electronic Energy	-1861.33759799	Eh
One Electron Energy	-3266.47359152	Eh
Two Electron Energy	1405.13599354	Eh
Potential Energy	-1351.00009868	Eh
Kinetic Energy	673.77202913	Eh
Virial Ratio	2.00512939
Dispersion correction	-0.020646109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65295	-5.56871	1.08424
y	-10.64688	10.75893	0.11205
z	0.64486	0.54130	1.18616
μ [Debye]			4.09467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22806955	Eh
Final Single Point Energy	-677.24871566
CPCM Dielectric	-0.02255287	Eh
Nuclear Repulsion	1184.10952843	Eh
Dispersion correction	-0.020646109	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License