pefurazoate_CONF1223_gas

Title:	pefurazoate_CONF1223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435622
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF1223_gas
O	0.076088	-1.752099	0.525226
O	-2.713676	0.309721	-1.695901
O	0.020426	-0.834842	-1.508119
O	-0.338156	3.903477	-0.679951
N	-0.367051	1.671715	-0.241503
N	1.529760	2.716635	-1.163808
N	3.578271	3.392408	-1.624576
C	0.382652	0.598513	0.394144
C	0.212762	0.580493	1.917150
C	-1.800021	1.730966	0.039307
C	0.111101	-0.730811	-0.316097
C	0.208503	2.829451	-0.678124
C	0.576215	1.914633	2.553717
C	-2.512774	0.499355	-0.378362
C	-0.138727	-3.056236	-0.023438
C	-0.136560	-4.045984	1.119711
C	-3.031478	-0.541858	0.319965
C	1.197167	-4.129760	1.863246
C	2.098573	1.732007	-1.947838
C	2.473088	3.698289	-1.025295
C	-3.578726	-1.437676	-0.645143
C	-3.345742	-0.862900	-1.848317
C	3.354170	2.176089	-2.213003
C	1.189151	-5.198813	2.908444
C	1.348838	-4.992990	4.208569
H	1.444312	0.788239	0.211508
H	-0.799870	0.286854	2.200669
H	0.866026	-0.195354	2.317769
H	-2.205879	2.597525	-0.479879
H	-1.985409	1.897491	1.104022
H	0.537116	1.840802	3.640103
H	1.589092	2.221866	2.286336
H	-0.097741	2.720484	2.261551
H	0.648917	-3.288885	-0.745718
H	-1.092460	-3.070024	-0.556019
H	-0.383593	-5.025631	0.699583
H	-0.938722	-3.805848	1.822251
H	-3.026597	-0.658739	1.391436
H	1.435545	-3.167710	2.321275
H	1.993208	-4.337265	1.138914
H	1.553005	0.861257	-2.268438
H	2.278356	4.598094	-0.463506
H	-4.082498	-2.372464	-0.464921
H	-3.573534	-1.160501	-2.858229
H	4.110112	1.689863	-2.808484
H	1.026403	-6.213357	2.553694
H	1.326393	-5.806690	4.920384
H	1.511280	-4.000730	4.612220

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	C11	1.323661
O1	C15	1.431066
O2	C14	1.346192
O2	C22	1.340812
O3	C11	1.199984
O4	C12	1.205144
N5	C10	1.461427
N5	C12	1.364644
N5	C8	1.455288
N6	C20	1.368466
N6	C19	1.381211
N6	C12	1.412210
N7	C23	1.369635
N7	C20	1.293882
C8	C9	1.532558
C8	H26	1.093834
C8	C11	1.531432
C9	H28	1.090499
C9	C13	1.522250
C9	H27	1.091801
C10	H30	1.093489
C10	H29	1.088669
C10	C14	1.483014
C13	H32	1.091698
C13	H31	1.089594
C13	H33	1.090401
C14	C17	1.356775
C15	C16	1.512083
C15	H35	1.092446
C15	H34	1.093708
C16	H37	1.093019
C16	H36	1.094185
C16	C18	1.529278
C17	H38	1.077838
C17	C21	1.425975
C18	H39	1.091858
C18	H40	1.096082
C18	C24	1.495118
C19	C23	1.357956
C19	H41	1.076399
C20	H42	1.078507
C21	C22	1.353616
C21	H43	1.077077
C22	H44	1.077208
C23	H45	1.078175
C24	H46	1.087030
C24	C25	1.325967
C25	H47	1.081338
C25	H48	1.083467

Total SCF energy

	Value	Units
Total Energy	-1164.99830353	Eh
Nuclear Repulsion	2314.89377686	Eh
Electronic Energy	-3479.89208039	Eh
One Electron Energy	-6185.77606404	Eh
Two Electron Energy	2705.88398365	Eh
Potential Energy	-2325.07546967	Eh
Kinetic Energy	1160.07716614	Eh
Virial Ratio	2.00424208
Dispersion correction	-0.027268724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69820	-2.74445	-1.04625
y	-22.09140	19.82789	-2.26351
z	21.23950	-19.90481	1.33469
μ [Debye]			7.18907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99830353	Eh
Final Single Point Energy	-1165.02557225
Nuclear Repulsion	2314.89377686	Eh
Dispersion correction	-0.027268724	Eh

Report data

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