iprovalicarb_CONF60_gas

Title:	iprovalicarb_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399072
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_CONF60_gas
O	2.360768	-1.434377	1.170583
O	1.123757	3.211430	0.796273
O	0.122725	1.889810	-0.735001
N	0.423072	-1.081172	0.055097
N	2.220734	1.454026	0.031655
C	2.369549	0.172016	-0.630587
C	3.835103	-0.126514	-0.944982
C	1.734537	-0.885882	0.284596
C	-0.438618	-1.854431	0.934710
C	3.955254	-1.454903	-1.685460
C	4.461571	0.994698	-1.768506
C	-1.765697	-2.071351	0.249026
C	-0.623354	-1.179135	2.293871
C	1.066016	2.159746	-0.023847
C	-2.535379	-0.989055	-0.172893
C	-2.261456	-3.349014	0.034486
C	-4.256610	-2.467944	-1.010314
C	-3.755141	-1.186354	-0.796007
C	-3.488768	-3.544112	-0.583142
C	-0.028488	4.063502	0.887681
C	-5.591957	-2.671521	-1.664448
C	0.480686	5.417809	1.338159
C	-1.041186	3.476844	1.855031
H	1.823419	0.230450	-1.576426
H	4.375065	-0.220478	0.003043
H	0.036275	-2.825556	1.097106
H	3.408923	-1.429078	-2.631438
H	3.580256	-2.290874	-1.097405
H	4.998861	-1.665986	-1.919876
H	3.936315	1.125914	-2.717255
H	4.449175	1.953976	-1.252666
H	5.501020	0.759942	-2.000191
H	-0.019233	-0.512416	-0.649668
H	2.863433	1.664825	0.778844
H	-1.068500	-0.189352	2.181195
H	-1.285870	-1.773982	2.922637
H	0.330805	-1.073933	2.806715
H	-2.178608	0.025503	-0.027554
H	-1.679792	-4.207840	0.347741
H	-4.327835	-0.326674	-1.123613
H	-3.848790	-4.553814	-0.741056
H	-0.482537	4.154943	-0.101862
H	-6.405741	-2.529390	-0.950483
H	-5.751249	-1.965287	-2.479223
H	-5.690170	-3.676450	-2.073377
H	0.947458	5.360951	2.322377
H	1.209037	5.822660	0.635839
H	-0.348613	6.122119	1.402124
H	-0.611768	3.361144	2.851076
H	-1.403930	2.506468	1.517715
H	-1.903890	4.138587	1.937486

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	1.215724
O2	C14	1.334905
O2	C20	1.435984
O3	C14	1.211777
N4	H33	1.007874
N4	C8	1.345641
N4	C9	1.454015
N5	H34	1.007864
N5	C14	1.354435
N5	C6	1.450607
C6	H24	1.093748
C6	C7	1.528337
C6	C8	1.536212
C7	H25	1.095052
C7	C10	1.525569
C7	C11	1.525703
C9	C12	1.509422
C9	C13	1.528879
C9	H26	1.093151
C10	H29	1.090240
C10	H27	1.092712
C10	H28	1.088706
C11	H31	1.089247
C11	H32	1.090524
C11	H30	1.092354
C12	C16	1.387165
C12	C15	1.393481
C13	H35	1.091110
C13	H36	1.090008
C13	H37	1.088345
C15	C18	1.383841
C15	H38	1.085236
C16	C19	1.387740
C16	H39	1.083533
C17	C18	1.392793
C17	C19	1.389315
C17	C21	1.500829
C18	H40	1.083676
C19	H41	1.083536
C20	H42	1.092574
C20	C23	1.518384
C20	C22	1.515367
C21	H43	1.091875
C21	H45	1.089381
C21	H44	1.089954
C22	H46	1.090777
C22	H47	1.089795
C22	H48	1.089900
C23	H50	1.089493
C23	H49	1.090822
C23	H51	1.090395

Total SCF energy

	Value	Units
Total Energy	-1038.13842420	Eh
Nuclear Repulsion	2018.19397345	Eh
Electronic Energy	-3056.33239765	Eh
One Electron Energy	-5421.29851208	Eh
Two Electron Energy	2364.96611443	Eh
Potential Energy	-2071.59393438	Eh
Kinetic Energy	1033.45551018	Eh
Virial Ratio	2.00453132
Dispersion correction	-0.024987953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45170	-1.03560	-0.58389
y	7.06164	-6.34738	0.71426
z	-0.77656	0.61010	-0.16647
μ [Debye]			2.38280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1384242	Eh
Final Single Point Energy	-1038.16341215
Nuclear Repulsion	2018.19397345	Eh
Dispersion correction	-0.024987953	Eh

Report data

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