iprovalicarb_CONF243_gas

Title:	iprovalicarb_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399113
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_CONF243_gas
O	2.575155	-2.248347	0.189556
O	0.739329	2.938632	0.368458
O	0.290460	1.591081	-1.386193
N	0.566719	-1.232413	0.004962
N	2.053323	1.201027	-0.010771
C	2.540833	0.012651	-0.677459
C	4.073340	-0.034123	-0.678451
C	1.911340	-1.275855	-0.108498
C	-0.220957	-2.367794	0.465245
C	4.638054	1.057180	-1.581637
C	4.686489	0.047032	0.717482
C	-1.677355	-2.076073	0.197708
C	0.016060	-2.663357	1.945027
C	0.967361	1.889229	-0.425800
C	-2.294902	-0.961982	0.761657
C	-2.443325	-2.913280	-0.599888
C	-4.403547	-1.535477	-0.273515
C	-3.632438	-0.696254	0.527170
C	-3.786556	-2.649678	-0.827937
C	-0.430830	3.732824	0.111319
C	-5.845523	-1.225871	-0.550027
C	-0.178859	5.076245	0.765236
C	-1.671457	3.049244	0.658178
H	2.209885	0.080417	-1.719052
H	4.346147	-1.003920	-1.099646
H	0.068631	-3.255649	-0.107191
H	5.726217	0.997404	-1.623984
H	4.378256	2.053558	-1.220233
H	4.264293	0.968352	-2.602941
H	4.269638	-0.696703	1.393989
H	5.760622	-0.131385	0.662886
H	4.566569	1.037697	1.165309
H	0.071917	-0.495874	-0.476151
H	2.473371	1.463394	0.865297
H	-0.234336	-1.799665	2.561837
H	-0.612272	-3.495716	2.262170
H	1.054352	-2.930090	2.128548
H	-1.726551	-0.292295	1.397133
H	-1.987224	-3.786400	-1.050866
H	-4.087081	0.177971	0.978594
H	-4.360919	-3.323317	-1.452437
H	-0.537813	3.866713	-0.967699
H	-6.397910	-2.116144	-0.848286
H	-6.341518	-0.805680	0.324710
H	-5.942292	-0.497747	-1.357712
H	0.719545	5.549678	0.369980
H	-1.019120	5.743092	0.573023
H	-0.068923	4.980215	1.846227
H	-2.542709	3.686436	0.502775
H	-1.578033	2.869497	1.730671
H	-1.866144	2.102486	0.156084

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	1.214589
O2	C14	1.335699
O2	C20	1.437405
O3	C14	1.212205
N4	C8	1.350099
N4	H33	1.009351
N4	C9	1.456497
N5	C14	1.350994
N5	H34	1.006366
N5	C6	1.447196
C6	C7	1.533221
C6	C8	1.542798
C6	H24	1.095004
C7	C11	1.526816
C7	H25	1.091941
C7	C10	1.524988
C9	C12	1.509229
C9	C13	1.527511
C9	H26	1.095368
C10	H28	1.091273
C10	H27	1.090626
C10	H29	1.091169
C11	H32	1.093776
C11	H31	1.090218
C11	H30	1.088379
C12	C15	1.393055
C12	C16	1.387006
C13	H37	1.087601
C13	H36	1.090047
C13	H35	1.090466
C15	H38	1.084128
C15	C18	1.383690
C16	C19	1.387718
C16	H39	1.083396
C17	C19	1.389066
C17	C21	1.500536
C17	C18	1.392839
C18	H40	1.083860
C19	H41	1.083366
C20	H42	1.092544
C20	C23	1.518385
C20	C22	1.515215
C21	H44	1.089833
C21	H43	1.089347
C21	H45	1.091734
C22	H48	1.090802
C22	H47	1.089802
C22	H46	1.089723
C23	H50	1.091457
C23	H51	1.089198
C23	H49	1.090525

Total SCF energy

	Value	Units
Total Energy	-1038.13616616	Eh
Nuclear Repulsion	2035.34829775	Eh
Electronic Energy	-3073.48446391	Eh
One Electron Energy	-5455.49813748	Eh
Two Electron Energy	2382.01367357	Eh
Potential Energy	-2071.58384007	Eh
Kinetic Energy	1033.44767391	Eh
Virial Ratio	2.00453675
Dispersion correction	-0.025315019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48294	-1.23616	-0.75322
y	9.92271	-8.88628	1.03644
z	4.42042	-4.07551	0.34491
μ [Debye]			3.37257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13616616	Eh
Final Single Point Energy	-1038.16148118
Nuclear Repulsion	2035.34829775	Eh
Dispersion correction	-0.025315019	Eh

Report data

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