pefurazoate_CONF191_gas

Title:	pefurazoate_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211273
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_CONF191_gas
O	0.478230	-0.950980	0.734300
O	-1.730878	-0.380718	-1.721551
O	-0.569260	-0.593722	2.676267
O	-0.274278	3.121043	-1.675964
N	-0.374444	1.636184	0.047677
N	1.686208	2.386109	-0.812436
N	3.755674	1.623000	-0.876268
C	0.152230	1.300535	1.364973
C	-0.410286	2.185354	2.479305
C	-1.809933	1.453715	-0.142913
C	-0.044954	-0.183866	1.679196
C	0.272155	2.424731	-0.859966
C	-0.236983	3.668774	2.191396
C	-2.166362	0.064050	-0.527015
C	0.359835	-2.370151	0.887509
C	1.028504	-3.017443	-0.305311
C	-2.889435	-0.901066	0.091028
C	0.938787	-4.543859	-0.244036
C	2.493201	3.462899	-1.104537
C	2.514454	1.298325	-0.704555
C	-2.895626	-2.021611	-0.792429
C	-2.173604	-1.642245	-1.871456
C	3.758352	2.971465	-1.115303
C	-0.464730	-5.051367	-0.349851
C	-1.082706	-5.794500	0.558091
H	1.231325	1.465169	1.347371
H	-1.458688	1.954849	2.676161
H	0.116188	1.924388	3.398751
H	-2.147909	2.159703	-0.900416
H	-2.344045	1.704453	0.774680
H	-0.549417	4.261041	3.050673
H	0.804740	3.921919	1.984751
H	-0.832647	3.999656	1.339895
H	-0.695265	-2.643300	0.946729
H	0.838082	-2.682661	1.820232
H	2.079542	-2.720552	-0.346859
H	0.560463	-2.657181	-1.225532
H	-3.352009	-0.829248	1.061551
H	1.401554	-4.912679	0.675739
H	1.529579	-4.952998	-1.068794
H	2.093793	4.447867	-1.269181
H	2.135917	0.303585	-0.532082
H	-3.368134	-2.976832	-0.636646
H	-1.911978	-2.138798	-2.791241
H	4.675481	3.511666	-1.285368
H	-1.000839	-4.769450	-1.252406
H	-2.099181	-6.136082	0.417428
H	-0.592983	-6.099590	1.474954

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	1.432319
O1	C11	1.324769
O2	C14	1.346990
O2	C22	1.345336
O3	C11	1.198762
O4	C12	1.203866
N5	C10	1.459537
N5	C8	1.457846
N5	C12	1.365179
N6	C12	1.415379
N6	C19	1.376967
N6	C20	1.371460
N7	C23	1.369490
N7	C20	1.294421
C8	C9	1.530054
C8	C11	1.530054
C8	H26	1.091724
C9	C13	1.521006
C9	H27	1.091344
C9	H28	1.091173
C10	C14	1.485175
C10	H30	1.090927
C10	H29	1.089246
C13	H32	1.091774
C13	H33	1.090574
C13	H31	1.089382
C14	C17	1.355087
C15	C16	1.512919
C15	H35	1.093780
C15	H34	1.091491
C16	C18	1.530278
C16	H37	1.093461
C16	H36	1.092955
C17	C21	1.426939
C17	H38	1.077519
C18	C24	1.496202
C18	H40	1.093918
C18	H39	1.093694
C19	C23	1.357288
C19	H41	1.075545
C20	H42	1.078214
C21	C22	1.352603
C21	H43	1.077023
C22	H44	1.077505
C23	H45	1.077898
C24	C25	1.326084
C24	H46	1.086966
C25	H48	1.083303
C25	H47	1.081520

Total SCF energy

	Value	Units
Total Energy	-1164.99835320	Eh
Nuclear Repulsion	2359.18803017	Eh
Electronic Energy	-3524.18638338	Eh
One Electron Energy	-6274.40426761	Eh
Two Electron Energy	2750.21788423	Eh
Potential Energy	-2325.08074499	Eh
Kinetic Energy	1160.08239179	Eh
Virial Ratio	2.00423760
Dispersion correction	-0.029337450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87525	2.12045	-0.75480
y	-13.19720	12.55886	-0.63834
z	8.94248	-8.35260	0.58989
μ [Debye]			2.92600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9983532	Eh
Final Single Point Energy	-1165.02769065
Nuclear Repulsion	2359.18803017	Eh
Dispersion correction	-0.029337450	Eh

Report data

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