dodine_CONF1204_octanol

Title:	dodine_CONF1204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401898
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_CONF1204_octanol
N	-1.405549	2.812094	0.421356
N	-1.983799	5.063681	0.863574
N	-0.242758	4.047039	1.975507
C	-0.726785	-1.611479	0.536951
C	0.535777	-2.399643	0.195034
C	-1.868074	-1.792500	-0.458940
C	1.227736	-1.943480	-1.085835
C	-3.187619	-1.168587	-0.003675
C	2.492552	-2.727803	-1.428470
C	-3.121317	0.323669	0.316217
C	3.641803	-2.543960	-0.443414
C	-2.709949	1.200573	-0.859878
C	4.906072	-3.285295	-0.862425
C	-2.524060	2.662485	-0.477119
C	6.057135	-3.100290	0.115183
C	-1.244386	3.920669	1.035382
H	-0.469996	-0.550482	0.623646
H	-1.074868	-1.918386	1.529161
H	0.288168	-3.464164	0.111369
H	1.231322	-2.317418	1.034985
H	-2.030573	-2.863352	-0.621879
H	-1.585238	-1.385058	-1.433239
H	1.472621	-0.878288	-1.003300
H	0.532183	-2.027527	-1.925554
H	-3.944915	-1.339904	-0.775870
H	-3.539537	-1.701183	0.885886
H	2.247290	-3.792829	-1.506488
H	2.834495	-2.425411	-2.423614
H	-4.104831	0.649475	0.671382
H	-2.435417	0.491294	1.150202
H	3.344877	-2.885364	0.553087
H	3.864549	-1.475477	-0.344274
H	-3.468696	1.133928	-1.645751
H	-1.777047	0.838884	-1.301342
H	5.213989	-2.944085	-1.855826
H	4.682782	-4.351876	-0.964612
H	-2.375170	3.245488	-1.396820
H	-3.472082	3.024969	-0.046949
H	6.949945	-3.636807	-0.210047
H	6.327030	-2.047110	0.216588
H	5.798201	-3.469121	1.109692
H	-2.014823	5.707775	1.637872
H	-2.871262	4.968097	0.397901
H	0.195298	4.954180	2.032167
H	0.433212	3.300777	1.935704

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	1.277474
N1	C14	1.442466
N2	H43	1.006766
N2	H42	1.007649
N2	C16	1.372125
N3	H45	1.007684
N3	H44	1.008964
N3	C16	1.379516
C4	H17	1.095067
C4	H18	1.095370
C4	C6	1.525486
C4	C5	1.527145
C5	C7	1.525620
C5	H20	1.093646
C5	H19	1.096136
C6	H21	1.095299
C6	H22	1.093281
C6	C8	1.528965
C7	H23	1.096091
C7	H24	1.093611
C7	C9	1.527194
C8	C10	1.527598
C8	H25	1.095049
C8	H26	1.094908
C9	H28	1.094841
C9	C11	1.524766
C9	H27	1.095683
C10	H30	1.092743
C10	H29	1.095259
C10	C12	1.523609
C11	H31	1.094411
C11	C13	1.524311
C11	H32	1.095947
C12	H34	1.093625
C12	C14	1.522579
C12	H33	1.094411
C13	H36	1.094484
C13	H35	1.094570
C13	C15	1.521476
C14	H37	1.099050
C14	H38	1.102355
C15	H41	1.091848
C15	H39	1.091208
C15	H40	1.091931

Solvation input


CPCM Dielectric	-0.02220060Eh
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	-677.23025254	Eh
Nuclear Repulsion	1101.22997490	Eh
Electronic Energy	-1778.46022744	Eh
One Electron Energy	-3101.36090302	Eh
Two Electron Energy	1322.90067558	Eh
Potential Energy	-1351.01591899	Eh
Kinetic Energy	673.78566645	Eh
Virial Ratio	2.00511229
Dispersion correction	-0.016506852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.44885	-9.74131	-0.29245
y	-16.03031	17.56364	1.53333
z	-3.44543	3.77353	0.32810
μ [Debye]			4.05437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23025254	Eh
Final Single Point Energy	-677.2467594
CPCM Dielectric	-0.0222006	Eh
Nuclear Repulsion	1101.2299749	Eh
Dispersion correction	-0.016506852	Eh

Report data

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