pefurazoate_CONF503_gas

Title:	pefurazoate_CONF503_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435544
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF503_gas
O	1.115588	-2.073469	1.379950
O	-1.381642	0.002539	-1.693662
O	1.076932	-1.268447	-0.709583
O	2.802324	2.257962	0.167021
N	0.742404	1.293887	0.210427
N	1.297255	2.944416	-1.376342
N	1.331167	4.704969	-2.705634
C	1.191627	0.273047	1.139839
C	0.570400	0.385354	2.534555
C	-0.696401	1.507253	0.094951
C	1.086170	-1.098534	0.475635
C	1.686886	2.147136	-0.277556
C	0.800656	1.753537	3.161364
C	-1.459461	0.328451	-0.390250
C	1.105736	-3.426459	0.914886
C	-0.301888	-3.939873	0.685499
C	-2.269290	-0.549634	0.252109
C	-1.180215	-3.894332	1.935622
C	0.587913	2.594427	-2.508273
C	1.736755	4.225365	-1.574668
C	-2.706882	-1.487450	-0.729061
C	-2.126345	-1.099453	-1.886802
C	0.624701	3.694829	-3.302530
C	-2.518924	-4.519988	1.709074
C	-3.687187	-3.920707	1.898106
H	2.266417	0.432434	1.269434
H	-0.495670	0.145545	2.515460
H	1.028665	-0.375895	3.164981
H	-0.882463	2.372310	-0.539414
H	-1.098243	1.768695	1.077542
H	0.304278	2.556672	2.615256
H	0.421191	1.774353	4.182510
H	1.862479	1.998369	3.195263
H	1.598501	-3.995146	1.705153
H	1.701423	-3.517581	0.005313
H	-0.211853	-4.974495	0.338349
H	-0.773385	-3.383513	-0.126843
H	-2.528980	-0.532009	1.298347
H	-1.305014	-2.863386	2.273821
H	-0.671737	-4.427432	2.747715
H	0.176272	1.612102	-2.655156
H	2.337181	4.739716	-0.841108
H	-3.353002	-2.336196	-0.580399
H	-2.155288	-1.492058	-2.889345
H	0.188389	3.813212	-4.281308
H	-2.510556	-5.551060	1.364412
H	-4.624600	-4.431107	1.724185
H	-3.751281	-2.896161	2.245927

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	C11	1.330094
O1	C15	1.430721
O2	C14	1.345792
O2	C22	1.343976
O3	C11	1.197371
O4	C12	1.205874
N5	C8	1.451800
N5	C12	1.363161
N5	C10	1.459116
N6	C20	1.368694
N6	C19	1.380915
N6	C12	1.412373
N7	C20	1.293679
N7	C23	1.369585
C8	H26	1.094245
C8	C9	1.530937
C8	C11	1.527587
C9	C13	1.522443
C9	H28	1.089470
C9	H27	1.092876
C10	C14	1.485683
C10	H30	1.093304
C10	H29	1.088743
C13	H31	1.090711
C13	H32	1.089572
C13	H33	1.090211
C14	C17	1.356275
C15	H35	1.091086
C15	H34	1.091212
C15	C16	1.515789
C16	H37	1.091671
C16	H36	1.095017
C16	C18	1.528509
C17	H38	1.078130
C17	C21	1.426072
C18	H39	1.092155
C18	H40	1.096467
C18	C24	1.494962
C19	C23	1.357602
C19	H41	1.075168
C20	H42	1.078508
C21	C22	1.352009
C21	H43	1.077006
C22	H44	1.077065
C23	H45	1.078141
C24	H46	1.087185
C24	C25	1.326540
C25	H47	1.081434
C25	H48	1.083874

Total SCF energy

	Value	Units
Total Energy	-1164.99733381	Eh
Nuclear Repulsion	2350.71504033	Eh
Electronic Energy	-3515.71237414	Eh
One Electron Energy	-6257.64503395	Eh
Two Electron Energy	2741.93265981	Eh
Potential Energy	-2325.08028958	Eh
Kinetic Energy	1160.08295578	Eh
Virial Ratio	2.00423623
Dispersion correction	-0.029324464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.74006	10.36228	-1.37778
y	-18.56106	16.59120	-1.96987
z	18.44633	-17.03548	1.41084
μ [Debye]			7.08480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99733381	Eh
Final Single Point Energy	-1165.02665827
Nuclear Repulsion	2350.71504033	Eh
Dispersion correction	-0.029324464	Eh

Report data

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