iprovalicarb_CONF401_gas

Title:	iprovalicarb_CONF401_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399087
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_CONF401_gas
O	2.316750	-2.103850	-1.377735
O	0.352092	2.780275	0.167921
O	0.372028	1.448648	-1.661110
N	0.872667	-1.346524	0.193291
N	1.874711	1.183590	0.018041
C	2.624685	0.139947	-0.639344
C	4.027046	-0.009865	-0.027356
C	1.913578	-1.218415	-0.651556
C	-0.001992	-2.504576	0.229692
C	4.861640	1.250366	-0.231196
C	3.999533	-0.423531	1.442558
C	-1.436284	-2.017655	0.179944
C	0.332745	-3.404942	1.410581
C	0.820099	1.785959	-0.593871
C	-1.867011	-1.328911	-0.955088
C	-2.336805	-2.187175	1.220440
C	-4.059815	-0.994683	0.009069
C	-3.153847	-0.834063	-1.040102
C	-3.629349	-1.679943	1.135481
C	-0.871769	3.416403	-0.236338
C	-5.449439	-0.436897	-0.091194
C	-0.858078	4.799142	0.383466
C	-2.060892	2.586936	0.214566
H	2.748428	0.400866	-1.694760
H	4.496906	-0.818500	-0.592128
H	0.198679	-3.066258	-0.685561
H	5.885954	1.089387	0.106995
H	4.470909	2.104090	0.326248
H	4.902171	1.535904	-1.283325
H	3.436317	-1.343194	1.601433
H	5.013288	-0.596119	1.804189
H	3.566416	0.344917	2.088718
H	0.602258	-0.544094	0.737162
H	2.231738	1.596976	0.862997
H	0.228199	-2.883655	2.363474
H	-0.308584	-4.286582	1.431992
H	1.364073	-3.744762	1.327415
H	-1.178500	-1.166893	-1.775966
H	-2.045252	-2.718522	2.117394
H	-3.459519	-0.304277	-1.935189
H	-4.309570	-1.823223	1.966813
H	-0.882510	3.504329	-1.325312
H	-5.432778	0.639547	-0.270357
H	-6.001823	-0.890636	-0.915730
H	-6.019706	-0.609352	0.820784
H	0.004132	5.377038	0.051219
H	-1.756495	5.343636	0.092373
H	-0.838285	4.747607	1.473272
H	-2.989411	3.077103	-0.081872
H	-2.075380	2.475801	1.300070
H	-2.057899	1.594135	-0.233293

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	1.214034
O2	C14	1.337169
O2	C20	1.437331
O3	C14	1.205631
N4	C8	1.346727
N4	H33	1.006385
N4	C9	1.451702
N5	H34	1.006135
N5	C6	1.443540
N5	C14	1.359960
C6	C7	1.537397
C6	H24	1.094209
C6	C8	1.533287
C7	C10	1.525215
C7	H25	1.092532
C7	C11	1.527260
C9	C12	1.515507
C9	H26	1.092448
C9	C13	1.522237
C10	H29	1.090940
C10	H28	1.091906
C10	H27	1.090645
C11	H30	1.090061
C11	H31	1.090075
C11	H32	1.093447
C12	C15	1.395776
C12	C16	1.386473
C13	H37	1.089051
C13	H35	1.091181
C13	H36	1.090436
C15	H38	1.083576
C15	C18	1.381321
C16	H39	1.082524
C16	C19	1.391105
C17	C18	1.395470
C17	C19	1.386970
C17	C21	1.500744
C18	H40	1.084108
C19	H41	1.083671
C20	H42	1.092571
C20	C22	1.515359
C20	C23	1.518336
C21	H45	1.089334
C21	H43	1.091379
C21	H44	1.091268
C22	H46	1.089843
C22	H47	1.090120
C22	H48	1.091203
C23	H49	1.091003
C23	H50	1.091274
C23	H51	1.089147

Total SCF energy

	Value	Units
Total Energy	-1038.13583252	Eh
Nuclear Repulsion	2074.22320903	Eh
Electronic Energy	-3112.35904155	Eh
One Electron Energy	-5533.24250070	Eh
Two Electron Energy	2420.88345915	Eh
Potential Energy	-2071.58835577	Eh
Kinetic Energy	1033.45252325	Eh
Virial Ratio	2.00453171
Dispersion correction	-0.027297880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22339	-0.22194	-0.44533
y	8.17467	-7.05665	1.11801
z	10.03168	-8.49884	1.53284
μ [Debye]			4.95348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13583252	Eh
Final Single Point Energy	-1038.1631304
Nuclear Repulsion	2074.22320903	Eh
Dispersion correction	-0.027297880	Eh

Report data

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