iprovalicarb_CONF342_gas

Title:	iprovalicarb_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399101
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_CONF342_gas
O	1.836293	-2.262765	-1.128059
O	0.743854	3.004157	0.550783
O	0.393094	2.078248	-1.480943
N	0.694507	-1.232176	0.536112
N	1.836007	1.160640	0.022189
C	2.273850	0.061717	-0.804041
C	3.799226	-0.118813	-0.758072
C	1.571509	-1.266206	-0.487467
C	-0.158978	-2.345552	0.898354
C	4.513550	1.105488	-1.317074
C	4.308491	-0.466388	0.638063
C	-1.568825	-2.139135	0.388744
C	-0.114258	-2.575071	2.405077
C	0.939381	2.089504	-0.407870
C	-2.360254	-1.093912	0.857492
C	-2.106308	-2.984663	-0.570543
C	-4.190223	-1.758127	-0.576271
C	-3.646465	-0.906767	0.382891
C	-3.398357	-2.799533	-1.042405
C	-0.286139	3.982384	0.338554
C	-5.577222	-1.534472	-1.103819
C	0.033382	5.140302	1.262591
C	-1.650529	3.376217	0.618548
H	1.991811	0.298047	-1.833092
H	4.012111	-0.968143	-1.410296
H	0.260743	-3.220763	0.401326
H	5.589588	0.934376	-1.364683
H	4.352041	1.990963	-0.699674
H	4.171591	1.340864	-2.325716
H	5.378971	-0.670856	0.609802
H	4.173319	0.352925	1.350024
H	3.820949	-1.352027	1.046702
H	0.488572	-0.330751	0.933558
H	2.308209	1.334592	0.894279
H	-0.742316	-3.420872	2.682230
H	0.905378	-2.782315	2.729440
H	-0.474150	-1.706250	2.959722
H	-1.979126	-0.411722	1.610196
H	-1.506708	-3.798286	-0.960563
H	-4.240907	-0.085505	0.766163
H	-3.792566	-3.477833	-1.789757
H	-0.246888	4.320799	-0.699796
H	-5.584994	-0.759216	-1.872547
H	-5.988067	-2.438919	-1.550930
H	-6.259916	-1.214882	-0.316223
H	-0.702988	5.933002	1.131096
H	0.009689	4.833630	2.309393
H	1.016583	5.559783	1.050745
H	-2.427050	4.129379	0.480315
H	-1.715085	3.017158	1.647489
H	-1.871260	2.550883	-0.057183

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	1.213919
O2	C14	1.339342
O2	C20	1.436264
O3	C14	1.204177
N4	H33	1.006449
N4	C8	1.348334
N4	C9	1.448883
N5	H34	1.006864
N5	C14	1.360763
N5	C6	1.442912
C6	H24	1.092860
C6	C7	1.536710
C6	C8	1.535214
C7	H25	1.091823
C7	C11	1.526222
C7	C10	1.523698
C9	C13	1.524760
C9	C12	1.513268
C9	H26	1.090503
C10	H28	1.091482
C10	H27	1.090598
C10	H29	1.090732
C11	H32	1.090431
C11	H30	1.090199
C11	H31	1.093816
C12	C16	1.387097
C12	C15	1.392327
C13	H37	1.091789
C13	H35	1.089335
C13	H36	1.089871
C15	H38	1.084991
C15	C18	1.383694
C16	C19	1.387918
C16	H39	1.083337
C17	C21	1.500698
C17	C19	1.388834
C17	C18	1.393011
C18	H40	1.083850
C19	H41	1.083525
C20	C23	1.519011
C20	H42	1.092811
C20	C22	1.515491
C21	H45	1.090191
C21	H44	1.089370
C21	H43	1.091799
C22	H47	1.091056
C22	H48	1.089737
C22	H46	1.089911
C23	H50	1.091701
C23	H51	1.089271
C23	H49	1.090572

Total SCF energy

	Value	Units
Total Energy	-1038.13575889	Eh
Nuclear Repulsion	2030.05922797	Eh
Electronic Energy	-3068.19498686	Eh
One Electron Energy	-5444.85379003	Eh
Two Electron Energy	2376.65880317	Eh
Potential Energy	-2071.60198799	Eh
Kinetic Energy	1033.46622910	Eh
Virial Ratio	2.00451832
Dispersion correction	-0.024859075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56571	-1.86920	-0.30349
y	9.11227	-8.14310	0.96918
z	7.92742	-6.50748	1.41994
μ [Debye]			4.43735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13575889	Eh
Final Single Point Energy	-1038.16061797
Nuclear Repulsion	2030.05922797	Eh
Dispersion correction	-0.024859075	Eh

Report data

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