pefurazoate_CONF1119_gas

Title:	pefurazoate_CONF1119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435632
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_CONF1119_gas
O	-0.266587	-1.205050	0.111609
O	-2.368771	-0.042402	-1.961118
O	-1.104125	-1.015431	2.178788
O	-0.095970	3.237098	-1.596662
N	-0.566202	1.553290	-0.135449
N	1.635678	1.983718	-0.853192
N	3.810354	2.341774	-0.946098
C	-0.159360	0.931230	1.118062
C	-0.604272	1.719740	2.351997
C	-2.000614	1.722688	-0.346088
C	-0.592141	-0.532652	1.208301
C	0.262529	2.321606	-0.901130
C	-0.164608	3.174908	2.303238
C	-2.673202	0.462802	-0.749899
C	-0.550628	-2.608737	0.071337
C	0.479086	-3.440841	0.812561
C	-3.585109	-0.328547	-0.134507
C	1.902982	-3.236527	0.317016
C	2.235737	0.741615	-0.894504
C	2.645153	2.904640	-0.908873
C	-3.856664	-1.399737	-1.036659
C	-3.084911	-1.168379	-2.123441
C	3.569211	0.994589	-0.949944
C	2.933269	-4.116510	0.953802
C	2.729969	-5.024271	1.899421
H	0.933288	0.910831	1.139067
H	-1.683923	1.649863	2.497120
H	-0.167061	1.233319	3.224810
H	-2.141700	2.491595	-1.104218
H	-2.478567	2.094405	0.562343
H	-0.654001	3.733725	1.504663
H	-0.405392	3.676233	3.239904
H	0.913560	3.264571	2.156140
H	-0.550280	-2.853561	-0.991041
H	-1.553422	-2.793963	0.458434
H	0.190806	-4.487349	0.673332
H	0.415322	-3.246755	1.884929
H	-4.005443	-0.175262	0.845791
H	2.210253	-2.195914	0.468578
H	1.942273	-3.389323	-0.768320
H	1.669238	-0.171810	-0.926494
H	2.447541	3.964933	-0.907102
H	-4.535518	-2.223558	-0.893186
H	-2.956041	-1.692081	-3.056234
H	4.372838	0.277661	-1.004398
H	3.945275	-3.971940	0.587771
H	3.549179	-5.607460	2.296721
H	1.753531	-5.225836	2.320451

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	1.432703
O1	C11	1.326966
O2	C14	1.347205
O2	C22	1.344258
O3	C11	1.198769
O4	C12	1.204330
N5	C8	1.457316
N5	C10	1.459658
N5	C12	1.365054
N6	C19	1.380072
N6	C12	1.414922
N6	C20	1.367566
N7	C23	1.368602
N7	C20	1.294564
C8	H26	1.093040
C8	C9	1.530454
C8	C11	1.529180
C9	H27	1.091600
C9	C13	1.520919
C9	H28	1.090670
C10	H29	1.088983
C10	H30	1.091723
C10	C14	1.484167
C13	H31	1.090644
C13	H32	1.089333
C13	H33	1.091844
C14	C17	1.355181
C15	H35	1.090756
C15	H34	1.090223
C15	C16	1.517274
C16	H37	1.091654
C16	C18	1.521443
C16	H36	1.094381
C17	C21	1.426558
C17	H38	1.077572
C18	H40	1.096743
C18	H39	1.095565
C18	C24	1.497116
C19	H41	1.075309
C19	C23	1.358390
C20	H42	1.078552
C21	C22	1.352858
C21	H43	1.077083
C22	H44	1.077485
C23	H45	1.078317
C24	C25	1.326483
C24	H46	1.085834
C25	H47	1.081232
C25	H48	1.082278

Total SCF energy

	Value	Units
Total Energy	-1164.99702746	Eh
Nuclear Repulsion	2357.56216429	Eh
Electronic Energy	-3522.55919175	Eh
One Electron Energy	-6270.93499130	Eh
Two Electron Energy	2748.37579954	Eh
Potential Energy	-2325.07644544	Eh
Kinetic Energy	1160.07941798	Eh
Virial Ratio	2.00423903
Dispersion correction	-0.028748751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72898	-3.90955	-1.18057
y	-13.80550	12.53023	-1.27528
z	13.12146	-12.59461	0.52685
μ [Debye]			4.61577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99702746	Eh
Final Single Point Energy	-1165.02577621
Nuclear Repulsion	2357.56216429	Eh
Dispersion correction	-0.028748751	Eh

Report data

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