pefurazoate_CONF768_gas

Title:	pefurazoate_CONF768_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211119
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_CONF768_gas
O	0.888488	-1.728785	0.703438
O	-2.447399	-0.010049	-1.586425
O	0.327367	-0.895535	-1.295016
O	-0.403394	3.797458	-0.612946
N	-0.247228	1.581039	-0.115926
N	1.571125	2.763725	-1.026211
N	3.389681	2.222733	-2.151337
C	0.581808	0.606985	0.577320
C	0.312871	0.570802	2.087169
C	-1.687859	1.526464	0.124551
C	0.541666	-0.753198	-0.123713
C	0.233760	2.775982	-0.569987
C	0.480471	1.938082	2.734889
C	-2.300055	0.235909	-0.272473
C	1.038888	-3.051664	0.171298
C	-0.282385	-3.790516	0.093710
C	-2.800033	-0.798981	0.448266
C	-0.991164	-3.932843	1.443032
C	2.430614	3.834663	-0.920545
C	2.207861	1.826932	-1.801451
C	-3.277097	-1.751928	-0.498871
C	-3.024284	-1.214418	-1.714800
C	3.545951	3.467078	-1.600875
C	-0.212536	-4.752842	2.421200
C	0.332363	-4.292712	3.539711
H	1.622535	0.928222	0.470384
H	-0.678405	0.164428	2.299605
H	1.019783	-0.125821	2.536253
H	-2.146256	2.343631	-0.430124
H	-1.917221	1.708603	1.177880
H	0.366747	1.863620	3.815899
H	1.472681	2.349168	2.540574
H	-0.249457	2.667873	2.383293
H	1.720172	-3.546987	0.862849
H	1.511720	-3.008419	-0.811016
H	-0.071480	-4.782308	-0.318688
H	-0.942509	-3.294550	-0.619704
H	-2.837056	-0.871077	1.523272
H	-1.963867	-4.402754	1.269484
H	-1.198205	-2.945565	1.861337
H	2.168229	4.727710	-0.381585
H	1.729357	0.906043	-2.096818
H	-3.743988	-2.701697	-0.298255
H	-3.200842	-1.559972	-2.719700
H	4.455524	4.031016	-1.730612
H	-0.079597	-5.801153	2.165623
H	0.894232	-4.934148	4.205001
H	0.232275	-3.255121	3.835057

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	1.433807
O1	C11	1.325230
O2	C14	1.344870
O2	C22	1.341559
O3	C11	1.199222
O4	C12	1.204668
N5	C10	1.461583
N5	C8	1.454879
N5	C12	1.365800
N6	C12	1.413094
N6	C19	1.377242
N6	C20	1.372593
N7	C23	1.369607
N7	C20	1.294518
C8	C9	1.534041
C8	C11	1.530737
C8	H26	1.094414
C9	C13	1.522198
C9	H27	1.092198
C9	H28	1.089351
C10	C14	1.482547
C10	H30	1.093290
C10	H29	1.088832
C13	H32	1.091435
C13	H33	1.090417
C13	H31	1.089523
C14	C17	1.356628
C15	C16	1.515812
C15	H35	1.091046
C15	H34	1.089833
C16	C18	1.530782
C16	H36	1.094625
C16	H37	1.091195
C17	C21	1.425751
C17	H38	1.078057
C18	C24	1.495150
C18	H39	1.094114
C18	H40	1.092045
C19	C23	1.357182
C19	H41	1.075573
C20	H42	1.079002
C21	C22	1.353261
C21	H43	1.077170
C22	H44	1.077221
C23	H45	1.078045
C24	C25	1.326537
C24	H46	1.087174
C25	H48	1.083440
C25	H47	1.081549

Total SCF energy

	Value	Units
Total Energy	-1164.99746142	Eh
Nuclear Repulsion	2360.42209241	Eh
Electronic Energy	-3525.41955383	Eh
One Electron Energy	-6277.03737222	Eh
Two Electron Energy	2751.61781839	Eh
Potential Energy	-2325.07542602	Eh
Kinetic Energy	1160.07796460	Eh
Virial Ratio	2.00424066
Dispersion correction	-0.029397949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94317	1.26044	-0.68273
y	-18.28706	16.78941	-1.49765
z	19.85696	-18.20487	1.65209
μ [Debye]			5.92762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99746142	Eh
Final Single Point Energy	-1165.02685937
Nuclear Repulsion	2360.42209241	Eh
Dispersion correction	-0.029397949	Eh

Report data

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