pefurazoate_CONF212_gas

Title:	pefurazoate_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211261
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_CONF212_gas
O	0.589789	-2.207704	1.063133
O	-4.155453	0.724825	-0.070976
O	-0.301457	-2.089441	-0.986416
O	-0.469654	2.495834	-1.900217
N	-0.790098	0.615617	-0.672950
N	1.322194	1.638184	-0.793862
N	3.416200	0.992347	-0.563406
C	-0.413489	-0.172521	0.487735
C	-1.463495	-0.157039	1.608897
C	-2.093201	0.404950	-1.307596
C	-0.051910	-1.596840	0.078930
C	-0.048223	1.635316	-1.169739
C	-1.675018	1.231916	2.191718
C	-3.197079	1.293433	-0.839811
C	1.042410	-3.552423	0.854149
C	2.063224	-3.867392	1.925105
C	-3.485704	2.605329	-1.027340
C	3.357651	-3.057834	1.808814
C	2.037137	2.754086	-0.428528
C	2.218034	0.609426	-0.875850
C	-4.695513	2.856683	-0.316967
C	-5.051791	1.677561	0.240841
C	3.317041	2.325333	-0.270917
C	4.100876	-3.339894	0.540705
C	4.500011	-2.426825	-0.335638
H	0.484943	0.269715	0.920830
H	-2.408203	-0.578540	1.263169
H	-1.105617	-0.824032	2.394792
H	-2.374207	-0.636374	-1.161274
H	-1.958629	0.531093	-2.381395
H	-2.024681	1.948170	1.449528
H	-2.416157	1.200544	2.989273
H	-0.749465	1.621133	2.619648
H	1.476801	-3.648894	-0.142942
H	0.186392	-4.229066	0.914531
H	2.294452	-4.934120	1.848367
H	1.618717	-3.724675	2.913227
H	-2.902414	3.304897	-1.600247
H	3.993860	-3.315355	2.661528
H	3.151451	-1.988723	1.893460
H	1.572604	3.717458	-0.312738
H	1.942231	-0.376708	-1.217722
H	-5.227485	3.790006	-0.239377
H	-5.886927	1.374881	0.850307
H	4.175243	2.901833	0.033450
H	4.324417	-4.387165	0.348339
H	5.040664	-2.710149	-1.229030
H	4.317796	-1.366727	-0.198299

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	1.434158
O1	C11	1.324231
O2	C14	1.353847
O2	C22	1.344752
O3	C11	1.199955
O4	C12	1.204862
N5	C10	1.464662
N5	C8	1.452648
N5	C12	1.355346
N6	C12	1.421033
N6	C19	1.374718
N6	C20	1.366600
N7	C23	1.368296
N7	C20	1.296091
C8	C9	1.536150
C8	C11	1.525302
C8	H26	1.091020
C9	C13	1.521058
C9	H28	1.091140
C9	H27	1.090717
C10	C14	1.492237
C10	H30	1.089526
C10	H29	1.088453
C13	H33	1.091450
C13	H32	1.089204
C13	H31	1.089096
C14	C17	1.356297
C15	C16	1.512684
C15	H35	1.092821
C15	H34	1.091876
C16	C18	1.531159
C16	H36	1.094195
C16	H37	1.092859
C17	C21	1.425288
C17	H38	1.076032
C18	C24	1.496677
C18	H39	1.094623
C18	H40	1.092100
C19	C23	1.358979
C19	H41	1.075771
C20	H42	1.079539
C21	C22	1.352188
C21	H43	1.077082
C22	H44	1.077273
C23	H45	1.077730
C24	C25	1.327020
C24	H46	1.088004
C25	H48	1.084376
C25	H47	1.082002

Total SCF energy

	Value	Units
Total Energy	-1165.00179505	Eh
Nuclear Repulsion	2314.09289591	Eh
Electronic Energy	-3479.09469097	Eh
One Electron Energy	-6184.62839813	Eh
Two Electron Energy	2705.53370717	Eh
Potential Energy	-2325.07248940	Eh
Kinetic Energy	1160.07069435	Eh
Virial Ratio	2.00425069
Dispersion correction	-0.027716876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07816	-7.91101	-0.83285
y	-11.73696	11.21904	-0.51793
z	14.05091	-12.52165	1.52926
μ [Debye]			4.61778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00179505	Eh
Final Single Point Energy	-1165.02951193
Nuclear Repulsion	2314.09289591	Eh
Dispersion correction	-0.027716876	Eh

Report data

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