pefurazoate_CONF213_gas

Title:	pefurazoate_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211260
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_CONF213_gas
O	0.221014	-0.702548	0.742895
O	-3.418326	0.072862	0.083164
O	-1.286164	-0.515135	2.386620
O	0.463314	1.014188	-2.100047
N	-0.519019	1.753089	-0.177433
N	1.813289	1.767530	-0.443499
N	3.984931	1.576706	-0.116035
C	-0.473060	1.476169	1.259999
C	-1.479231	2.290691	2.062837
C	-1.826493	1.663406	-0.826255
C	-0.596944	-0.025658	1.538087
C	0.546394	1.457394	-0.983565
C	-1.298762	3.790749	1.886707
C	-2.446564	0.308506	-0.827176
C	0.202170	-2.129378	0.808949
C	1.150724	-2.649846	-0.248740
C	-2.231841	-0.808972	-1.564900
C	1.172830	-4.178197	-0.269895
C	2.193084	2.859136	0.309427
C	2.946813	1.043061	-0.676731
C	-3.130622	-1.796165	-1.065896
C	-3.819705	-1.199452	-0.065162
C	3.531490	2.715788	0.492315
C	2.086770	-4.711844	-1.325976
C	3.157817	-5.458967	-1.097577
H	0.521171	1.751556	1.621801
H	-2.501817	1.991362	1.829175
H	-1.339823	2.029316	3.112340
H	-1.709448	2.009908	-1.850837
H	-2.497077	2.369509	-0.335573
H	-2.022074	4.336593	2.491281
H	-0.305315	4.112263	2.204663
H	-1.431158	4.109500	0.852037
H	-0.815512	-2.487539	0.634349
H	0.505492	-2.458215	1.806688
H	2.160435	-2.275951	-0.060145
H	0.847390	-2.266832	-1.227527
H	-1.513369	-0.908082	-2.361017
H	0.157481	-4.549427	-0.448322
H	1.475594	-4.562182	0.708185
H	1.502998	3.635312	0.591463
H	2.927923	0.130432	-1.250911
H	-3.251441	-2.809442	-1.411149
H	-4.594785	-1.541888	0.599541
H	4.198318	3.377208	1.021871
H	1.841425	-4.441591	-2.349500
H	3.789105	-5.807991	-1.903088
H	3.446623	-5.750503	-0.094961

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	1.428482
O1	C11	1.326486
O2	C14	1.352246
O2	C22	1.342344
O3	C11	1.197756
O4	C12	1.204104
N5	C8	1.464584
N5	C10	1.462362
N5	C12	1.368353
N6	C12	1.411694
N6	C19	1.379400
N6	C20	1.365331
N7	C23	1.368651
N7	C20	1.294931
C8	C11	1.532372
C8	C9	1.523278
C8	H26	1.093268
C9	C13	1.521106
C9	H27	1.090815
C9	H28	1.090508
C10	C14	1.490048
C10	H30	1.090428
C10	H29	1.087902
C13	H32	1.091515
C13	H33	1.090721
C13	H31	1.089328
C14	C17	1.356134
C15	C16	1.513059
C15	H35	1.093445
C15	H34	1.092905
C16	C18	1.528657
C16	H37	1.093954
C16	H36	1.093107
C17	C21	1.425259
C17	H38	1.076953
C18	C24	1.495116
C18	H39	1.095710
C18	H40	1.093504
C19	C23	1.358428
C19	H41	1.076203
C20	H42	1.078393
C21	C22	1.353651
C21	H43	1.077278
C22	H44	1.076959
C23	H45	1.078223
C24	C25	1.325708
C24	H46	1.086661
C25	H48	1.083347
C25	H47	1.081291

Total SCF energy

	Value	Units
Total Energy	-1164.99762605	Eh
Nuclear Repulsion	2366.97586452	Eh
Electronic Energy	-3531.97349057	Eh
One Electron Energy	-6290.13059448	Eh
Two Electron Energy	2758.15710391	Eh
Potential Energy	-2325.08443754	Eh
Kinetic Energy	1160.08681149	Eh
Virial Ratio	2.00423314
Dispersion correction	-0.028943821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82145	-1.98435	-1.16290
y	-9.04340	9.14109	0.09769
z	3.64825	-3.26709	0.38117
μ [Debye]			3.12049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99762605	Eh
Final Single Point Energy	-1165.02656987
Nuclear Repulsion	2366.97586452	Eh
Dispersion correction	-0.028943821	Eh

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