iprovalicarb_CONF369_gas

Title:	iprovalicarb_CONF369_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399092
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_CONF369_gas
O	1.652177	-2.261355	-1.061308
O	0.935266	3.135001	0.677951
O	0.407704	2.326984	-1.362921
N	0.578711	-1.215711	0.635558
N	1.731671	1.162601	0.082336
C	2.062456	0.077860	-0.812108
C	3.580362	-0.098955	-0.980548
C	1.406694	-1.254785	-0.428443
C	-0.235729	-2.343825	1.042701
C	4.207089	1.135410	-1.616581
C	4.278801	-0.457637	0.328245
C	-1.618703	-2.276401	0.431269
C	-0.275833	-2.433497	2.563687
C	0.974555	2.227376	-0.305096
C	-2.513722	-1.268144	0.781955
C	-2.025467	-3.213136	-0.506749
C	-4.190270	-2.155259	-0.717191
C	-3.774669	-1.208415	0.217960
C	-3.293756	-3.155209	-1.069437
C	0.128637	4.306542	0.475431
C	-5.564313	-2.084476	-1.316999
C	0.665785	5.359384	1.424236
C	-1.334944	3.993740	0.729835
H	1.642254	0.334599	-1.788078
H	3.704792	-0.940056	-1.665314
H	0.263465	-3.233441	0.656960
H	5.265481	0.967381	-1.819208
H	4.135392	2.009452	-0.966468
H	3.725250	1.387422	-2.562134
H	5.335573	-0.658701	0.150497
H	4.241158	0.356878	1.057380
H	3.855391	-1.349438	0.791782
H	0.357866	-0.309192	1.014266
H	2.264616	1.262024	0.931459
H	-0.720478	-1.543876	3.014549
H	-0.871641	-3.288808	2.879400
H	0.730240	-2.547130	2.967353
H	-2.230796	-0.513619	1.508345
H	-1.340398	-3.995496	-0.810741
H	-4.450070	-0.411405	0.507452
H	-3.584923	-3.900751	-1.799966
H	0.251636	4.646541	-0.555848
H	-5.716865	-2.861452	-2.064840
H	-6.337286	-2.204601	-0.556126
H	-5.736987	-1.122819	-1.802427
H	0.556063	5.052071	2.465172
H	1.719147	5.566896	1.236879
H	0.114623	6.290284	1.292375
H	-1.934222	4.895733	0.601552
H	-1.487299	3.636227	1.749665
H	-1.713016	3.246633	0.033803

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	1.214069
O2	C14	1.338547
O2	C20	1.436723
O3	C14	1.204257
N4	H33	1.006960
N4	C8	1.348770
N4	C9	1.449731
N5	H34	1.007435
N5	C14	1.362745
N5	C6	1.444338
C6	C7	1.537425
C6	C8	1.534003
C6	H24	1.093162
C7	H25	1.091713
C7	C11	1.526240
C7	C10	1.523477
C9	H26	1.090600
C9	C13	1.524155
C9	C12	1.513609
C10	H28	1.091667
C10	H27	1.090635
C10	H29	1.090756
C11	H31	1.093842
C11	H30	1.090316
C11	H32	1.090620
C12	C16	1.386653
C12	C15	1.393062
C13	H35	1.091976
C13	H36	1.089137
C13	H37	1.089973
C15	H38	1.084895
C15	C18	1.382623
C16	C19	1.388715
C16	H39	1.083429
C17	C21	1.500924
C17	C19	1.388422
C17	C18	1.394183
C18	H40	1.084065
C19	H41	1.083644
C20	H42	1.092824
C20	C23	1.518103
C20	C22	1.515663
C21	H44	1.091258
C21	H43	1.089142
C21	H45	1.090982
C22	H46	1.090884
C22	H47	1.089833
C22	H48	1.089836
C23	H49	1.090496
C23	H50	1.091366
C23	H51	1.088838

Total SCF energy

	Value	Units
Total Energy	-1038.13660882	Eh
Nuclear Repulsion	2010.75487732	Eh
Electronic Energy	-3048.89148614	Eh
One Electron Energy	-5406.33102604	Eh
Two Electron Energy	2357.43953991	Eh
Potential Energy	-2071.59428394	Eh
Kinetic Energy	1033.45767512	Eh
Virial Ratio	2.00452746
Dispersion correction	-0.024097682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62903	-2.82466	-0.19563
y	9.89994	-8.95006	0.94988
z	6.74061	-5.36753	1.37308
μ [Debye]			4.27285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13660882	Eh
Final Single Point Energy	-1038.1607065
Nuclear Repulsion	2010.75487732	Eh
Dispersion correction	-0.024097682	Eh

Report data

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