pefurazoate_CONF81_gas

Title:	pefurazoate_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211109
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_CONF81_gas
O	0.121019	-0.750741	0.278127
O	-3.048934	-0.189867	0.218259
O	-0.629978	-0.808261	2.388733
O	0.209668	1.502870	-2.198629
N	-0.540580	1.806150	-0.068405
N	1.756093	1.838702	-0.575533
N	3.930109	1.480192	-0.507564
C	-0.323803	1.323333	1.294494
C	-1.250783	1.968951	2.319143
C	-1.911302	1.792421	-0.581962
C	-0.331004	-0.204981	1.396907
C	0.423238	1.684516	-1.028639
C	-1.126877	3.484612	2.348475
C	-2.469463	0.437096	-0.830966
C	0.268142	-2.171768	0.207222
C	1.585592	-2.630655	0.804189
C	-2.478289	-0.376246	-1.913306
C	1.806616	-4.129425	0.583870
C	2.281316	2.781604	0.281714
C	2.807126	1.096980	-1.028513
C	-3.105125	-1.587696	-1.497240
C	-3.425187	-1.414220	-0.194269
C	3.618506	2.537743	0.301920
C	1.990611	-4.483258	-0.858087
C	1.213527	-5.303290	-1.552891
H	0.692323	1.601144	1.588716
H	-2.286463	1.664192	2.160377
H	-0.980556	1.563299	3.293784
H	-1.925914	2.357703	-1.510815
H	-2.542735	2.336154	0.121183
H	-1.774442	3.907399	3.115676
H	-0.105933	3.793259	2.581190
H	-1.399086	3.946809	1.399058
H	0.214846	-2.402856	-0.855834
H	-0.574436	-2.662253	0.698826
H	1.600037	-2.418613	1.874779
H	2.409204	-2.066576	0.356244
H	-2.065711	-0.145383	-2.880739
H	0.973396	-4.697945	1.006921
H	2.697566	-4.429480	1.142623
H	1.678520	3.544588	0.743834
H	2.668659	0.286135	-1.725958
H	-3.293365	-2.466713	-2.090772
H	-3.911641	-2.039766	0.535342
H	4.377631	3.074173	0.848310
H	2.834309	-4.011916	-1.356122
H	1.403769	-5.518141	-2.595545
H	0.361822	-5.799519	-1.103151

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	1.430381
O1	C11	1.324329
O2	C14	1.352680
O2	C22	1.345654
O3	C11	1.198771
O4	C12	1.203114
N5	C10	1.463833
N5	C8	1.462053
N5	C12	1.365939
N6	C12	1.416185
N6	C19	1.378331
N6	C20	1.363823
N7	C23	1.367763
N7	C20	1.295890
C8	C11	1.531758
C8	C9	1.525130
C8	H26	1.093736
C9	C13	1.521000
C9	H27	1.091200
C9	H28	1.089725
C10	C14	1.486759
C10	H30	1.090306
C10	H29	1.087440
C13	H32	1.091671
C13	H33	1.090466
C13	H31	1.089351
C14	C17	1.353907
C15	C16	1.517439
C15	H35	1.091873
C15	H34	1.089188
C16	C18	1.530916
C16	H37	1.094156
C16	H36	1.091482
C17	C21	1.426059
C17	H38	1.076775
C18	C24	1.496092
C18	H39	1.093820
C18	H40	1.093631
C19	C23	1.359395
C19	H41	1.076598
C20	H42	1.078458
C21	C22	1.352874
C21	H43	1.077212
C22	H44	1.077162
C23	H45	1.078225
C24	C25	1.326297
C24	H46	1.087211
C25	H48	1.083472
C25	H47	1.081425

Total SCF energy

	Value	Units
Total Energy	-1164.99747449	Eh
Nuclear Repulsion	2381.31066886	Eh
Electronic Energy	-3546.30814335	Eh
One Electron Energy	-6318.98963635	Eh
Two Electron Energy	2772.68149300	Eh
Potential Energy	-2325.08563233	Eh
Kinetic Energy	1160.08815784	Eh
Virial Ratio	2.00423185
Dispersion correction	-0.028818792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06056	-1.12339	-1.06282
y	-9.57894	9.56928	-0.00966
z	6.71653	-6.18872	0.52781
μ [Debye]			3.01637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99747449	Eh
Final Single Point Energy	-1165.02629328
Nuclear Repulsion	2381.31066886	Eh
Dispersion correction	-0.028818792	Eh

Report data

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