pefurazoate_CONF289_gas

Title:	pefurazoate_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211231
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF289_gas
O	0.092457	-0.968287	0.211115
O	-3.655911	0.386408	0.016147
O	-1.490041	-0.867902	1.791689
O	0.133367	1.268663	-2.419302
N	-0.535354	1.708382	-0.282984
N	1.738867	1.573363	-0.852084
N	3.904099	1.157870	-0.889153
C	-0.364331	1.163038	1.066729
C	-1.142735	1.941017	2.121332
C	-1.908999	1.883586	-0.752832
C	-0.687071	-0.335517	1.079674
C	0.391491	1.480058	-1.262083
C	-0.626759	1.683540	3.530912
C	-2.689605	0.622661	-0.898153
C	-0.102123	-2.373768	0.022151
C	1.063824	-2.902981	-0.783002
C	-2.633632	-0.405506	-1.781616
C	2.435361	-2.735120	-0.118689
C	2.317535	2.426244	0.064928
C	2.756416	0.847877	-1.402509
C	-3.629225	-1.338335	-1.370284
C	-4.210447	-0.800903	-0.272422
C	3.646529	2.148932	0.019256
C	2.510218	-3.344668	1.246252
C	3.169905	-4.456138	1.543931
H	0.694789	1.237649	1.322412
H	-1.041136	3.005264	1.892258
H	-2.205873	1.701879	2.074426
H	-1.866772	2.405741	-1.706576
H	-2.421867	2.547914	-0.057120
H	0.430458	1.939503	3.622234
H	-1.172565	2.290749	4.252009
H	-0.750107	0.642616	3.822866
H	-1.046436	-2.529857	-0.504722
H	-0.178581	-2.875324	0.988786
H	1.073948	-2.427460	-1.767883
H	0.877798	-3.966459	-0.954400
H	-1.960998	-0.479993	-2.619572
H	2.689667	-1.673790	-0.058169
H	3.189075	-3.191274	-0.763997
H	1.751953	3.162002	0.610341
H	2.575664	0.104283	-2.162286
H	-3.880825	-2.277685	-1.833725
H	-4.999740	-1.136669	0.378827
H	4.437217	2.616343	0.583852
H	1.977276	-2.829771	2.040739
H	3.185840	-4.856428	2.548502
H	3.728980	-5.004843	0.795346

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	C15	1.431414
O1	C11	1.327575
O2	C14	1.351113
O2	C22	1.341823
O3	C11	1.197982
O4	C12	1.204355
N5	C8	1.465733
N5	C10	1.462311
N5	C12	1.367409
N6	C12	1.411463
N6	C19	1.379556
N6	C20	1.365541
N7	C23	1.368851
N7	C20	1.294916
C8	C11	1.532970
C8	C9	1.524254
C8	H26	1.092097
C9	C13	1.522971
C9	H27	1.093352
C9	H28	1.090711
C10	C14	1.490099
C10	H30	1.090129
C10	H29	1.088144
C13	H31	1.091588
C13	H32	1.089306
C13	H33	1.088106
C14	C17	1.356749
C15	C16	1.512538
C15	H34	1.092559
C15	H35	1.091690
C16	C18	1.533168
C16	H36	1.093715
C16	H37	1.093146
C17	C21	1.424980
C17	H38	1.077105
C18	C24	1.496735
C18	H39	1.093049
C18	H40	1.092055
C19	C23	1.358386
C19	H41	1.076428
C20	H42	1.078362
C21	C22	1.353497
C21	H43	1.077246
C22	H44	1.076962
C23	H45	1.078160
C24	C25	1.326335
C24	H46	1.086442
C25	H48	1.083523
C25	H47	1.081503

Total SCF energy

	Value	Units
Total Energy	-1164.99626780	Eh
Nuclear Repulsion	2395.96374209	Eh
Electronic Energy	-3560.96000989	Eh
One Electron Energy	-6348.26725510	Eh
Two Electron Energy	2787.30724521	Eh
Potential Energy	-2325.08091387	Eh
Kinetic Energy	1160.08464607	Eh
Virial Ratio	2.00423385
Dispersion correction	-0.029619057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63372	-5.54492	-0.91120
y	-10.45563	10.55604	0.10042
z	11.55660	-10.95300	0.60360
μ [Debye]			2.78984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9962678	Eh
Final Single Point Energy	-1165.02588686
Nuclear Repulsion	2395.96374209	Eh
Dispersion correction	-0.029619057	Eh

Report data

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