pefurazoate_CONF22_gas

Title:	pefurazoate_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211257
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_CONF22_gas
O	0.064725	-1.101944	0.156276
O	-3.616666	0.271551	0.090020
O	-1.437968	-1.150535	1.820134
O	0.212162	1.327144	-2.220367
N	-0.497898	1.603669	-0.068951
N	1.786554	1.513028	-0.600674
N	3.618636	2.231652	0.396848
C	-0.360876	0.941262	1.230735
C	-1.173171	1.608830	2.333015
C	-1.860492	1.816588	-0.556143
C	-0.673433	-0.555080	1.115125
C	0.448001	1.448476	-1.046560
C	-0.816596	3.074618	2.527764
C	-2.646287	0.574430	-0.801242
C	-0.152217	-2.482833	-0.158825
C	0.567156	-3.420404	0.792097
C	-2.590874	-0.383320	-1.760025
C	2.089989	-3.270829	0.795468
C	2.837043	0.853988	-1.192808
C	2.330472	2.342822	0.343966
C	-3.590451	-1.341733	-1.424499
C	-4.174550	-0.887827	-0.290785
C	3.948276	1.297529	-0.549707
C	2.712681	-3.654679	-0.509129
C	3.506501	-2.881177	-1.237927
H	0.689180	0.997657	1.526216
H	-2.243049	1.488066	2.159567
H	-0.972996	1.062627	3.255700
H	-1.793640	2.397219	-1.473693
H	-2.387107	2.440136	0.166917
H	-1.408289	3.507187	3.333629
H	0.233459	3.198001	2.798582
H	-0.998044	3.672082	1.633423
H	0.227717	-2.593159	-1.174526
H	-1.223783	-2.690058	-0.170003
H	0.303985	-4.440562	0.493466
H	0.174967	-3.295410	1.802552
H	-1.911866	-0.398371	-2.595936
H	2.491202	-3.916556	1.583183
H	2.376259	-2.250376	1.061896
H	2.687860	0.146578	-1.989116
H	1.727950	3.024760	0.924191
H	-3.842946	-2.241888	-1.959656
H	-4.968255	-1.268969	0.329439
H	4.971744	1.002799	-0.717378
H	2.484989	-4.656710	-0.866109
H	3.935731	-3.225139	-2.169559
H	3.767154	-1.879423	-0.918177

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	1.432902
O1	C11	1.327904
O2	C14	1.351932
O2	C22	1.341791
O3	C11	1.198381
O4	C12	1.203397
N5	C8	1.465176
N5	C10	1.462653
N5	C12	1.369134
N6	C12	1.412340
N6	C19	1.374221
N6	C20	1.369945
N7	C23	1.370115
N7	C20	1.294033
C8	C11	1.533003
C8	C9	1.523316
C8	H26	1.092294
C9	C13	1.521055
C9	H28	1.090759
C9	H27	1.090554
C10	C14	1.490135
C10	H30	1.090390
C10	H29	1.087888
C13	H32	1.091413
C13	H33	1.090749
C13	H31	1.089328
C14	C17	1.356326
C15	C16	1.516835
C15	H35	1.091476
C15	H34	1.090032
C16	C18	1.530165
C16	H36	1.095062
C16	H37	1.091080
C17	C21	1.424882
C17	H38	1.077045
C18	C24	1.495680
C18	H39	1.094728
C18	H40	1.092821
C19	C23	1.358362
C19	H41	1.075542
C20	H42	1.079228
C21	C22	1.353702
C21	H43	1.077231
C22	H44	1.076993
C23	H45	1.078177
C24	C25	1.326500
C24	H46	1.087816
C25	H48	1.083370
C25	H47	1.081890

Total SCF energy

	Value	Units
Total Energy	-1164.99710833	Eh
Nuclear Repulsion	2404.64080148	Eh
Electronic Energy	-3569.63790981	Eh
One Electron Energy	-6365.64736648	Eh
Two Electron Energy	2796.00945666	Eh
Potential Energy	-2325.07632091	Eh
Kinetic Energy	1160.07921258	Eh
Virial Ratio	2.00423928
Dispersion correction	-0.030237978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91905	-4.80662	-0.88756
y	-8.99616	8.27567	-0.72050
z	6.83859	-6.63592	0.20268
μ [Debye]			2.95108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99710833	Eh
Final Single Point Energy	-1165.02734631
Nuclear Repulsion	2404.64080148	Eh
Dispersion correction	-0.030237978	Eh

Report data

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