iprovalicarb_CONF190_gas

Title:	iprovalicarb_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399127
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_CONF190_gas
O	0.661580	-0.701667	1.387065
O	2.360186	3.567356	0.972637
O	0.747036	3.376151	-0.596598
N	-1.093988	-0.063171	0.108051
N	1.914183	1.569798	0.148813
C	1.151412	0.579849	-0.568685
C	2.060902	-0.442710	-1.264252
C	0.217810	-0.129856	0.410155
C	-2.115368	-0.805284	0.827293
C	1.233589	-1.524907	-1.952426
C	2.982439	0.249309	-2.261432
C	-2.273457	-2.191746	0.237508
C	-3.406063	0.000423	0.866915
C	1.589322	2.886101	0.117337
C	-3.040943	-2.424618	-0.898870
C	-1.591730	-3.265635	0.798400
C	-2.458043	-4.771589	-0.885267
C	-3.130846	-3.692400	-1.450114
C	-1.684474	-4.533923	0.245675
C	2.143854	4.979690	1.096952
C	-2.589316	-6.151052	-1.461608
C	3.430722	5.555979	1.653725
C	0.952081	5.257815	1.995433
H	0.581783	1.112177	-1.334424
H	2.671253	-0.923862	-0.492061
H	-1.751115	-0.912557	1.849932
H	0.629108	-2.105875	-1.255259
H	1.885652	-2.226959	-2.472294
H	0.561914	-1.095313	-2.699948
H	2.408553	0.734335	-3.054440
H	3.600364	1.010625	-1.787310
H	3.649087	-0.473048	-2.734016
H	-1.364751	0.394993	-0.746213
H	2.504398	1.241578	0.896896
H	-3.786074	0.229506	-0.130424
H	-4.183041	-0.551897	1.393066
H	-3.246079	0.946029	1.383617
H	-3.583874	-1.613450	-1.369341
H	-0.970085	-3.103647	1.670204
H	-3.736641	-3.844967	-2.335678
H	-1.142348	-5.352909	0.703620
H	1.954459	5.399583	0.105686
H	-1.706141	-6.756602	-1.260278
H	-3.446324	-6.675473	-1.033869
H	-2.733744	-6.123825	-2.541420
H	3.340939	6.637638	1.751355
H	3.654154	5.148981	2.640643
H	4.276540	5.349292	0.998674
H	0.031132	4.859670	1.572969
H	0.821281	6.333566	2.117324
H	1.100089	4.824499	2.985802

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	1.215834
O2	C20	1.434204
O2	C14	1.337863
O3	C14	1.208014
N4	C9	1.453017
N4	C8	1.347786
N4	H33	1.006476
N5	C14	1.356163
N5	C6	1.441049
N5	H34	1.007825
C6	H24	1.092798
C6	C7	1.535126
C6	C8	1.527554
C7	H25	1.095589
C7	C11	1.523971
C7	C10	1.526165
C9	C12	1.514964
C9	H26	1.090861
C9	C13	1.522047
C10	H28	1.090104
C10	H27	1.090396
C10	H29	1.092926
C11	H31	1.089140
C11	H32	1.090667
C11	H30	1.092455
C12	C15	1.390906
C12	C16	1.390176
C13	H37	1.089379
C13	H36	1.088847
C13	H35	1.091592
C15	C18	1.385360
C15	H38	1.083564
C16	H39	1.082924
C16	C19	1.386600
C17	C19	1.390656
C17	C21	1.500773
C17	C18	1.391533
C18	H40	1.083738
C19	H41	1.083675
C20	C22	1.515960
C20	H42	1.093064
C20	C23	1.518204
C21	H45	1.089768
C21	H43	1.089597
C21	H44	1.091989
C22	H46	1.089761
C22	H47	1.090677
C22	H48	1.089596
C23	H51	1.091100
C23	H50	1.090507
C23	H49	1.088642

Total SCF energy

	Value	Units
Total Energy	-1038.13719439	Eh
Nuclear Repulsion	1987.22775668	Eh
Electronic Energy	-3025.36495107	Eh
One Electron Energy	-5359.57393589	Eh
Two Electron Energy	2334.20898482	Eh
Potential Energy	-2071.60810665	Eh
Kinetic Energy	1033.47091226	Eh
Virial Ratio	2.00451516
Dispersion correction	-0.024572232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.33266	-2.70137	-0.36871
y	2.55515	-2.72945	-0.17430
z	-4.55365	4.19567	-0.35798
μ [Debye]			1.37931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13719439	Eh
Final Single Point Energy	-1038.16176662
Nuclear Repulsion	1987.22775668	Eh
Dispersion correction	-0.024572232	Eh

Report data

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