dodine_CONF168_octanol

Title:	dodine_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401854
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_CONF168_octanol
N	-2.467221	4.777455	0.342056
N	-4.023478	4.557905	2.122516
N	-4.298327	6.155876	0.487991
C	0.244985	-1.468878	-0.364176
C	1.010857	-2.761560	-0.111428
C	-1.116817	-1.436666	0.321485
C	2.361816	-2.808258	-0.814804
C	-1.952961	-0.201499	-0.002039
C	3.121024	-4.107945	-0.579620
C	-1.394793	1.105350	0.549958
C	4.467020	-4.156592	-1.291647
C	-2.267671	2.306551	0.210451
C	5.225037	-5.458402	-1.065059
C	-1.730633	3.617626	0.782183
C	6.567268	-5.495115	-1.779509
C	-3.528976	5.117588	0.968966
H	0.105017	-1.337812	-1.443337
H	0.853927	-0.621838	-0.033054
H	0.403054	-3.612058	-0.440066
H	1.157381	-2.893517	0.966413
H	-0.983194	-1.512744	1.406502
H	-1.679341	-2.328320	0.025747
H	2.974984	-1.964139	-0.480140
H	2.213711	-2.665999	-1.891134
H	-2.064894	-0.117897	-1.088963
H	-2.963968	-0.344846	0.393188
H	3.274173	-4.249931	0.495985
H	2.505572	-4.951626	-0.911357
H	-1.291656	1.020819	1.637970
H	-0.385924	1.278412	0.162318
H	5.085371	-3.315846	-0.957631
H	4.314365	-4.010361	-2.366883
H	-3.285566	2.132743	0.577189
H	-2.348353	2.405551	-0.876668
H	4.610262	-6.299337	-1.401234
H	5.379410	-5.606770	0.008374
H	-1.665103	3.529786	1.877619
H	-0.695421	3.733708	0.446862
H	7.220873	-4.688733	-1.440326
H	7.090799	-6.436127	-1.602751
H	6.446917	-5.386028	-2.859375
H	-5.008383	4.679996	2.297067
H	-3.707012	3.631478	2.355534
H	-4.770841	6.716624	1.181641
H	-3.820451	6.722800	-0.195014

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	1.279074
N1	C14	1.442732
N2	C16	1.374211
N2	H43	1.006337
N2	H42	1.007677
N3	C16	1.378869
N3	H45	1.008099
N3	H44	1.009385
C4	C5	1.523637
C4	H18	1.094499
C4	H17	1.096065
C4	C6	1.525016
C5	H19	1.095798
C5	H20	1.095730
C5	C7	1.523814
C6	H21	1.095858
C6	C8	1.526251
C6	H22	1.094962
C7	H23	1.095679
C7	H24	1.095746
C7	C9	1.523448
C8	H25	1.095866
C8	C10	1.524502
C8	H26	1.094937
C9	C11	1.523501
C9	H27	1.095692
C9	H28	1.095732
C10	H30	1.094546
C10	H29	1.096154
C10	C12	1.523176
C11	H32	1.095819
C11	C13	1.523365
C11	H31	1.095800
C12	H34	1.094595
C12	H33	1.095818
C12	C14	1.527811
C13	H36	1.094579
C13	C15	1.520977
C13	H35	1.094593
C14	H37	1.100904
C14	H38	1.094340
C15	H39	1.092015
C15	H40	1.091252
C15	H41	1.092014

Solvation input


CPCM Dielectric	-0.02405746Eh
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	-677.23276205	Eh
Nuclear Repulsion	1032.95618357	Eh
Electronic Energy	-1710.18894562	Eh
One Electron Energy	-2964.01116714	Eh
Two Electron Energy	1253.82222151	Eh
Potential Energy	-1351.01465580	Eh
Kinetic Energy	673.78189374	Eh
Virial Ratio	2.00512164
Dispersion correction	-0.014978427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.71096	-18.82429	-1.11333
y	-24.90475	24.81842	-0.08633
z	-3.76623	4.89105	1.12482
μ [Debye]			4.02871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23276205	Eh
Final Single Point Energy	-677.24774048
CPCM Dielectric	-0.02405746	Eh
Nuclear Repulsion	1032.95618357	Eh
Dispersion correction	-0.014978427	Eh

Report data

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