prometon_CONF5_octanol

Title:	prometon_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402709
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
prometon_CONF5_octanol
O	-0.347731	3.517898	-0.004913
N	-2.344514	-0.503900	0.082508
N	2.234524	-0.224883	0.183328
N	-0.049768	-0.436159	0.090468
N	1.002188	1.687068	0.081582
N	-1.353464	1.543965	0.027161
C	-2.436031	-1.953326	0.073175
C	2.505382	-1.651926	0.161573
C	-2.463182	-2.502313	-1.347557
C	-3.665513	-2.375208	0.862672
C	3.740237	-1.934803	1.002782
C	2.665606	-2.166600	-1.263252
C	-1.215250	0.211039	0.063834
C	1.027069	0.342755	0.114053
C	-0.208633	2.199676	0.036311
C	0.821177	4.326909	0.009203
H	-1.549113	-2.337275	0.578585
H	1.650144	-2.150585	0.618931
H	-3.202137	0.021685	0.001996
H	3.022364	0.403387	0.130299
H	-3.334153	-2.134523	-1.894111
H	-2.509776	-3.592587	-1.338918
H	-1.568523	-2.214426	-1.901265
H	-4.582690	-1.991748	0.408979
H	-3.743757	-3.462255	0.891904
H	-3.620377	-2.015965	1.891538
H	4.622797	-1.433409	0.598016
H	3.604997	-1.603449	2.033106
H	3.950342	-3.004435	1.021100
H	2.843397	-3.243304	-1.266674
H	3.510590	-1.686981	-1.762023
H	1.769665	-1.977687	-1.856158
H	0.468556	5.355530	-0.020640
H	1.455335	4.143233	-0.858800
H	1.408935	4.179123	0.915827

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.326181
O1	C16	1.421634
N2	C13	1.336684
N2	C7	1.452342
N2	H19	1.009078
N3	H20	1.009072
N3	C14	1.336024
N3	C8	1.452683
N4	C13	1.333388
N4	C14	1.329226
N5	C14	1.344935
N5	C15	1.315638
N6	C13	1.340574
N6	C15	1.319348
C7	H17	1.090633
C7	C9	1.523353
C7	C10	1.520827
C8	C11	1.520697
C8	H18	1.090536
C8	C12	1.523380
C9	H23	1.090819
C9	H21	1.092054
C9	H22	1.091303
C10	H24	1.092745
C10	H26	1.090714
C10	H25	1.090251
C11	H28	1.090712
C11	H29	1.090226
C11	H27	1.092769
C12	H30	1.091290
C12	H32	1.090842
C12	H31	1.092156
C16	H33	1.087793
C16	H34	1.090561
C16	H35	1.090535

Solvation input


CPCM Dielectric	-0.02280391Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-741.64974983	Eh
Nuclear Repulsion	1157.43458952	Eh
Electronic Energy	-1899.08433935	Eh
One Electron Energy	-3304.93468616	Eh
Two Electron Energy	1405.85034680	Eh
Potential Energy	-1479.99102137	Eh
Kinetic Energy	738.34127155	Eh
Virial Ratio	2.00448096
Dispersion correction	-0.013013602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86831	-2.97957	0.88875
y	-17.54086	16.30937	-1.23148
z	-1.78625	1.78752	0.00127
μ [Debye]			3.86021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-741.64974983	Eh
Final Single Point Energy	-741.66276343
CPCM Dielectric	-0.02280391	Eh
Nuclear Repulsion	1157.43458952	Eh
Dispersion correction	-0.013013602	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License