pefurazoate_CONF342_gas

Title:	pefurazoate_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211220
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_CONF342_gas
O	-0.411651	-1.084369	-0.929477
O	1.526812	-0.558537	1.450690
O	-2.331542	-0.688924	-2.021137
O	0.412099	1.381374	-2.168370
N	-0.284273	1.461962	-0.016787
N	1.760427	2.425991	-0.667474
N	3.883001	3.016235	-0.754107
C	-1.574209	0.908750	-0.403728
C	-2.485204	1.949777	-1.053300
C	0.076983	1.373821	1.395264
C	-1.479356	-0.364059	-1.243747
C	0.591638	1.709546	-1.022891
C	-2.700011	3.168677	-0.169290
C	0.362867	-0.010994	1.846520
C	-0.170582	-2.307171	-1.630617
C	-0.348815	-3.502201	-0.715227
C	-0.327557	-0.892204	2.610522
C	-1.747258	-3.626344	-0.112154
C	1.878869	3.577261	0.082537
C	3.004236	2.154739	-1.159102
C	0.472744	-2.070640	2.681832
C	1.582336	-1.803339	1.956275
C	3.193342	3.915313	0.010398
C	-1.890480	-4.878899	0.691249
C	-2.151864	-4.926127	1.990686
H	-2.054057	0.592183	0.530403
H	-2.079455	2.246917	-2.020702
H	-3.443272	1.473496	-1.260849
H	-0.749376	1.772182	1.986585
H	0.934927	2.010881	1.599784
H	-3.388078	3.867818	-0.643217
H	-3.130287	2.897806	0.797417
H	-1.771856	3.709661	0.018574
H	0.859374	-2.252115	-1.986252
H	-0.826351	-2.379943	-2.498570
H	0.387350	-3.469655	0.090161
H	-0.119853	-4.393675	-1.308188
H	-1.286589	-0.723867	3.073391
H	-2.492055	-3.614849	-0.914672
H	-1.954891	-2.763143	0.524119
H	1.034210	4.062063	0.541348
H	3.189462	1.302395	-1.793244
H	0.247145	-2.990891	3.194067
H	2.465664	-2.377134	1.730322
H	3.679943	4.765540	0.460762
H	-1.754466	-5.812283	0.151078
H	-2.239844	-5.864604	2.521067
H	-2.299869	-4.024001	2.572528

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	1.430020
O1	C11	1.325747
O2	C14	1.345828
O2	C22	1.344705
O3	C11	1.198371
O4	C12	1.205012
N5	C10	1.460193
N5	C8	1.455920
N5	C12	1.356747
N6	C12	1.416221
N6	C19	1.379118
N6	C20	1.364675
N7	C23	1.366908
N7	C20	1.295540
C8	C9	1.528265
C8	C11	1.527963
C8	H26	1.096845
C9	C13	1.520964
C9	H27	1.090317
C9	H28	1.089869
C10	C14	1.484276
C10	H29	1.091431
C10	H30	1.087999
C13	H32	1.092260
C13	H33	1.090609
C13	H31	1.089422
C14	C17	1.355329
C15	C16	1.515850
C15	H34	1.091016
C15	H35	1.090262
C16	C18	1.527989
C16	H37	1.094875
C16	H36	1.091626
C17	C21	1.426281
C17	H38	1.078113
C18	C24	1.494946
C18	H39	1.094938
C18	H40	1.092278
C19	C23	1.359162
C19	H41	1.076564
C20	H42	1.078395
C21	C22	1.352434
C21	H43	1.077099
C22	H44	1.077295
C23	H45	1.078190
C24	C25	1.326306
C24	H46	1.086964
C25	H48	1.083641
C25	H47	1.081565

Total SCF energy

	Value	Units
Total Energy	-1164.99582700	Eh
Nuclear Repulsion	2372.25418791	Eh
Electronic Energy	-3537.25001492	Eh
One Electron Energy	-6300.76325136	Eh
Two Electron Energy	2763.51323644	Eh
Potential Energy	-2325.09675310	Eh
Kinetic Energy	1160.10092609	Eh
Virial Ratio	2.00421938
Dispersion correction	-0.029146367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.77925	14.97496	-0.80430
y	-11.31993	10.82034	-0.49959
z	6.99163	-5.32595	1.66568
μ [Debye]			4.87003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.995827	Eh
Final Single Point Energy	-1165.02497337
Nuclear Repulsion	2372.25418791	Eh
Dispersion correction	-0.029146367	Eh

Report data

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