dodine_CONF665_octanol

Title:	dodine_CONF665_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401772
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_CONF665_octanol
N	-1.823511	3.203022	-0.391177
N	-2.242372	4.843119	1.274729
N	-0.192755	4.692175	0.244067
C	-0.465237	-1.483106	-0.414076
C	0.319416	-2.789157	-0.416546
C	-1.970858	-1.691329	-0.298054
C	1.823638	-2.588262	-0.550706
C	-2.790635	-0.405459	-0.367194
C	2.602651	-3.898535	-0.570288
C	-2.584297	0.528462	0.820842
C	4.102838	-3.737114	-0.799307
C	-3.475093	1.767201	0.797418
C	4.837930	-2.999454	0.314331
C	-3.186976	2.737735	-0.350828
C	6.338712	-2.928038	0.076113
C	-1.470600	4.185961	0.347556
H	-0.250240	-0.929210	-1.335202
H	-0.107753	-0.853479	0.406683
H	-0.035948	-3.424461	-1.235752
H	0.108350	-3.341276	0.506339
H	-2.195681	-2.215875	0.637823
H	-2.295296	-2.360110	-1.102136
H	2.172132	-1.954823	0.271118
H	2.033299	-2.031762	-1.471556
H	-2.555008	0.114642	-1.301451
H	-3.852725	-0.666345	-0.427752
H	2.435148	-4.436636	0.369668
H	2.193848	-4.539037	-1.358738
H	-2.784235	-0.029312	1.742135
H	-1.538617	0.840694	0.878815
H	4.270783	-3.218245	-1.749972
H	4.550378	-4.729603	-0.917498
H	-3.374615	2.296353	1.750037
H	-4.524637	1.459840	0.732724
H	4.642664	-3.500115	1.268376
H	4.443652	-1.985026	0.419148
H	-3.397012	2.233960	-1.298391
H	-3.924896	3.554134	-0.301331
H	6.569225	-2.401674	-0.852538
H	6.849731	-2.402437	0.884441
H	6.778543	-3.925063	0.003920
H	-1.996299	5.801989	1.465711
H	-3.238650	4.706142	1.216305
H	0.210550	5.058942	1.092981
H	0.440603	4.083280	-0.249676

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	1.441234
N1	C16	1.279235
N2	H42	1.008195
N2	H43	1.007346
N2	C16	1.373732
N3	H45	1.007808
N3	H44	1.008875
N3	C16	1.378351
C4	H17	1.096128
C4	C6	1.524373
C4	C5	1.523632
C4	H18	1.094473
C5	C7	1.523496
C5	H20	1.095948
C5	H19	1.095898
C6	C8	1.526524
C6	H21	1.096157
C6	H22	1.095023
C7	H23	1.094572
C7	H24	1.096182
C7	C9	1.524487
C8	C10	1.525193
C8	H25	1.094925
C8	H26	1.095337
C9	H27	1.095959
C9	C11	1.526128
C9	H28	1.094996
C10	H29	1.095385
C10	H30	1.092839
C10	C12	1.525956
C11	H31	1.095990
C11	H32	1.095124
C11	C13	1.524694
C12	H34	1.095536
C12	H33	1.094340
C12	C14	1.530822
C13	C15	1.521248
C13	H35	1.094985
C13	H36	1.093392
C14	H38	1.101582
C14	H37	1.093517
C15	H39	1.092057
C15	H40	1.091234
C15	H41	1.092118

Solvation input


CPCM Dielectric	-0.02288328Eh
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	-677.22980823	Eh
Nuclear Repulsion	1082.48124059	Eh
Electronic Energy	-1759.71104882	Eh
One Electron Energy	-3063.59157540	Eh
Two Electron Energy	1303.88052658	Eh
Potential Energy	-1351.01249120	Eh
Kinetic Energy	673.78268296	Eh
Virial Ratio	2.00511608
Dispersion correction	-0.016094728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.75422	-10.93679	-0.18257
y	-17.52905	18.64401	1.11496
z	0.18003	0.91850	1.09852
μ [Debye]			4.00542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22980823	Eh
Final Single Point Energy	-677.24590296
CPCM Dielectric	-0.02288328	Eh
Nuclear Repulsion	1082.48124059	Eh
Dispersion correction	-0.016094728	Eh

Report data

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