dodine_CONF583_octanol

Title:	dodine_CONF583_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401785
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_CONF583_octanol
N	-1.971080	3.547922	-0.192731
N	-3.067556	5.216649	1.092880
N	-0.805402	5.321713	0.685877
C	-0.851738	-2.241668	-0.894607
C	0.240320	-3.281281	-0.655320
C	-0.998123	-1.208442	0.216893
C	1.657545	-2.720317	-0.683627
C	-2.088161	-0.181223	-0.065679
C	2.728298	-3.790960	-0.512962
C	-2.297242	0.797378	1.083438
C	4.146320	-3.236872	-0.567353
C	-3.418566	1.806760	0.853650
C	5.220965	-4.302017	-0.388917
C	-3.183869	2.775394	-0.308468
C	6.632271	-3.737374	-0.446983
C	-1.980113	4.626524	0.495653
H	-1.809625	-2.757019	-1.019671
H	-0.660545	-1.730935	-1.845268
H	0.157431	-4.061338	-1.419174
H	0.063343	-3.781050	0.303774
H	-0.050446	-0.684270	0.373901
H	-1.217258	-1.725123	1.158280
H	1.779807	-1.965927	0.099910
H	1.816384	-2.197698	-1.633810
H	-1.831846	0.362248	-0.980174
H	-3.031547	-0.698273	-0.275003
H	2.576362	-4.306796	0.441737
H	2.607740	-4.553514	-1.290682
H	-2.523706	0.228810	1.991091
H	-1.362055	1.327094	1.286747
H	4.265954	-2.469441	0.205653
H	4.299191	-2.726540	-1.524892
H	-3.577649	2.376003	1.775303
H	-4.355470	1.270048	0.668469
H	5.103687	-5.069260	-1.160783
H	5.071140	-4.811074	0.568404
H	-3.123945	2.198885	-1.235862
H	-4.085166	3.395242	-0.426449
H	7.383314	-4.518480	-0.318168
H	6.827331	-3.251562	-1.405381
H	6.796080	-2.993778	0.335756
H	-2.882090	5.854590	1.850620
H	-3.871122	4.636721	1.266402
H	-0.890639	6.322040	0.786310
H	-0.075179	5.062825	0.041531

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	1.279584
N1	C14	1.442585
N2	H42	1.007738
N2	H43	1.006054
N2	C16	1.373849
N3	H45	1.007686
N3	H44	1.008963
N3	C16	1.378194
C4	C6	1.524604
C4	H17	1.094886
C4	H18	1.095974
C4	C5	1.526645
C5	H19	1.094912
C5	H20	1.095879
C5	C7	1.524470
C6	H22	1.095988
C6	C8	1.524208
C6	H21	1.094303
C7	H24	1.095996
C7	H23	1.094524
C7	C9	1.523783
C8	H25	1.094239
C8	H26	1.095963
C8	C10	1.523760
C9	H28	1.095843
C9	H27	1.095729
C9	C11	1.523404
C10	C12	1.526113
C10	H30	1.093850
C10	H29	1.094710
C11	H32	1.095760
C11	H31	1.095811
C11	C13	1.523560
C12	H33	1.094892
C12	C14	1.530965
C12	H34	1.095509
C13	C15	1.521177
C13	H36	1.094555
C13	H35	1.094620
C14	H37	1.093624
C14	H38	1.100212
C15	H40	1.092057
C15	H39	1.091231
C15	H41	1.091993

Solvation input


CPCM Dielectric	-0.02351541Eh
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	-677.23085324	Eh
Nuclear Repulsion	1063.70118013	Eh
Electronic Energy	-1740.93203337	Eh
One Electron Energy	-3026.04023918	Eh
Two Electron Energy	1285.10820581	Eh
Potential Energy	-1351.01164608	Eh
Kinetic Energy	673.78079284	Eh
Virial Ratio	2.00512045
Dispersion correction	-0.015626056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.37032	-13.00708	-0.63676
y	-19.80071	20.99642	1.19571
z	-1.08508	1.97134	0.88625
μ [Debye]			4.11476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23085324	Eh
Final Single Point Energy	-677.2464793
CPCM Dielectric	-0.02351541	Eh
Nuclear Repulsion	1063.70118013	Eh
Dispersion correction	-0.015626056	Eh

Report data

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