iprovalicarb_CONF527_octanol

Title:	iprovalicarb_CONF527_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398979
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF527_octanol
O	1.875658	-1.780408	-1.663585
O	-0.179739	2.330942	0.318387
O	0.126798	1.036436	-1.507439
N	1.164342	-1.494152	0.468770
N	1.726887	1.227377	0.076816
C	2.574150	0.214774	-0.514481
C	3.867017	0.074556	0.305923
C	1.826381	-1.118080	-0.637612
C	0.151593	-2.540744	0.504083
C	4.703791	-1.106669	-0.171481
C	4.684974	1.360432	0.240667
C	-1.209509	-1.888072	0.368487
C	0.321226	-3.388625	1.754268
C	0.517664	1.501972	-0.454294
C	-1.805973	-1.776599	-0.885072
C	-1.844500	-1.288783	1.450994
C	-3.627729	-0.471364	0.029531
C	-2.993447	-1.081451	-1.051641
C	-3.035762	-0.595192	1.282712
C	-1.507917	2.709442	-0.104658
C	-4.898658	0.301797	-0.159132
C	-1.436092	3.853760	-1.095149
C	-2.264686	3.077200	1.153039
H	2.845309	0.503762	-1.534572
H	3.584911	-0.107165	1.350144
H	0.318789	-3.175124	-0.366307
H	5.650466	-1.134230	0.369390
H	4.935321	-1.030152	-1.235765
H	4.213408	-2.065669	-0.001037
H	4.990070	1.575575	-0.785810
H	4.142234	2.229588	0.614335
H	5.590386	1.264677	0.841602
H	1.136911	-0.841002	1.239577
H	1.959769	1.597927	0.986594
H	0.263496	-2.795984	2.668485
H	-0.449675	-4.157687	1.804503
H	1.291747	-3.885098	1.743100
H	-1.327641	-2.228008	-1.746706
H	-1.413155	-1.349507	2.443259
H	-3.428989	-1.003639	-2.041517
H	-3.507933	-0.137068	2.144085
H	-1.987921	1.845788	-0.570591
H	-5.217723	0.780921	0.766080
H	-4.783111	1.081588	-0.914135
H	-5.713802	-0.343217	-0.493419
H	-0.947332	4.725950	-0.656907
H	-0.899486	3.577211	-2.002796
H	-2.444185	4.148788	-1.389067
H	-2.276115	2.254786	1.869038
H	-3.299419	3.309919	0.900433
H	-1.834966	3.953988	1.641457

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	C8	1.222181
O2	C14	1.330638
O2	C20	1.444398
O3	C14	1.215983
N4	H33	1.010693
N4	C9	1.456799
N4	C8	1.343059
N5	C6	1.446669
N5	C14	1.348963
N5	H34	1.009573
C6	H24	1.094361
C6	C7	1.537605
C6	C8	1.533238
C7	C11	1.525382
C7	H25	1.096815
C7	C10	1.524270
C9	C13	1.520079
C9	H26	1.089941
C9	C12	1.515574
C10	H27	1.090640
C10	H29	1.090508
C10	H28	1.091861
C11	H31	1.090700
C11	H32	1.090900
C11	H30	1.092257
C12	C16	1.390749
C12	C15	1.392697
C13	H37	1.090193
C13	H35	1.091031
C13	H36	1.090077
C15	C18	1.386027
C15	H38	1.083967
C16	H39	1.083668
C16	C19	1.388702
C17	C21	1.499544
C17	C18	1.394078
C17	C19	1.391482
C18	H40	1.084254
C19	H41	1.083876
C20	C23	1.513191
C20	C22	1.515155
C20	H42	1.092426
C21	H44	1.091538
C21	H43	1.089669
C21	H45	1.091902
C22	H46	1.091631
C22	H47	1.090068
C22	H48	1.090725
C23	H49	1.090482
C23	H51	1.091773
C23	H50	1.090248

Solvation input


CPCM Dielectric	-0.04550781Eh
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	-1038.16256913	Eh
Nuclear Repulsion	2126.51425196	Eh
Electronic Energy	-3164.67682109	Eh
One Electron Energy	-5638.96073433	Eh
Two Electron Energy	2474.28391324	Eh
Potential Energy	-2071.56402775	Eh
Kinetic Energy	1033.40145861	Eh
Virial Ratio	2.00460722
Dispersion correction	-0.029438062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.40851	-1.65797	-0.24946
y	7.72962	-6.38863	1.34099
z	7.63091	-4.58206	3.04885
μ [Debye]			8.48974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16256913	Eh
Final Single Point Energy	-1038.19200719
CPCM Dielectric	-0.04550781	Eh
Nuclear Repulsion	2126.51425196	Eh
Dispersion correction	-0.029438062	Eh

Report data

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