pefurazoate_CONF1819_gas

Title:	pefurazoate_CONF1819_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435605
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_CONF1819_gas
O	1.202177	-1.585930	-0.123296
O	-2.398838	2.311475	0.804244
O	0.213049	-2.633716	-1.844750
O	1.370661	0.589682	-2.106754
N	-0.200785	0.644562	-0.478380
N	1.289594	2.443201	-0.802840
N	1.300868	4.589941	-0.290843
C	-0.755273	-0.598580	-0.999164
C	-1.522369	-0.433516	-2.309845
C	-0.422415	0.896359	0.943917
C	0.281449	-1.717791	-1.077366
C	0.842791	1.159201	-1.184389
C	-2.640384	0.592922	-2.209473
C	-1.844026	1.173597	1.268783
C	2.276598	-2.526544	-0.050178
C	2.141384	-3.417211	1.168896
C	-2.765494	0.469052	1.969524
C	0.921297	-4.324600	1.141374
C	2.585729	2.880261	-0.967125
C	0.559658	3.536124	-0.407721
C	-3.971182	1.230739	1.929562
C	-3.683755	2.335362	1.206098
C	2.568144	4.193731	-0.627964
C	0.820670	-5.287543	2.283280
C	1.666020	-5.411169	3.298462
H	-1.488178	-0.927992	-0.252543
H	-0.839370	-0.178534	-3.119556
H	-1.941603	-1.407314	-2.564403
H	0.219692	1.710633	1.277160
H	-0.114602	0.016517	1.515649
H	-3.216436	0.613153	-3.134135
H	-3.332535	0.360579	-1.397424
H	-2.260220	1.599901	-2.042460
H	3.189022	-1.932370	0.016769
H	2.324653	-3.119675	-0.964000
H	2.135471	-2.804132	2.074592
H	3.049112	-4.026045	1.217166
H	-2.605606	-0.477836	2.459374
H	0.901254	-4.888403	0.202755
H	0.006165	-3.723070	1.125961
H	3.370956	2.224822	-1.299300
H	-0.506519	3.496221	-0.253494
H	-4.918555	0.985971	2.379079
H	-4.265925	3.191587	0.909191
H	3.397622	4.881847	-0.607881
H	-0.045433	-5.941821	2.253277
H	1.499996	-6.142992	4.076906
H	2.551476	-4.797687	3.403388

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	1.332433
O1	C15	1.429854
O2	C22	1.346502
O2	C14	1.348473
O3	C11	1.196861
O4	C12	1.205718
N5	C10	1.461318
N5	C8	1.457421
N5	C12	1.361012
N6	C20	1.372372
N6	C12	1.412044
N6	C19	1.377671
N7	C23	1.369898
N7	C20	1.293670
C8	H26	1.096861
C8	C9	1.527602
C8	C11	1.527593
C9	C13	1.521055
C9	H27	1.089557
C9	H28	1.090339
C10	H29	1.089217
C10	C14	1.484378
C10	H30	1.093503
C13	H33	1.089231
C13	H31	1.089608
C13	H32	1.092007
C14	C17	1.355184
C15	H34	1.090891
C15	C16	1.515821
C15	H35	1.090497
C16	H37	1.094065
C16	C18	1.520764
C16	H36	1.093703
C17	H38	1.078014
C17	C21	1.426691
C18	H39	1.095117
C18	C24	1.497109
C18	H40	1.095236
C19	H41	1.075417
C19	C23	1.356666
C20	H42	1.078013
C21	C22	1.351372
C21	H43	1.076797
C22	H44	1.077124
C23	H45	1.077934
C24	C25	1.326836
C24	H46	1.085870
C25	H48	1.082313
C25	H47	1.081251

Total SCF energy

	Value	Units
Total Energy	-1164.99981421	Eh
Nuclear Repulsion	2298.62134764	Eh
Electronic Energy	-3463.62116185	Eh
One Electron Energy	-6153.35343452	Eh
Two Electron Energy	2689.73227267	Eh
Potential Energy	-2325.07702761	Eh
Kinetic Energy	1160.07721340	Eh
Virial Ratio	2.00424334
Dispersion correction	-0.026289968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78141	2.07782	-0.70359
y	-20.06929	19.30527	-0.76402
z	6.92168	-5.59848	1.32320
μ [Debye]			4.27569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99981421	Eh
Final Single Point Energy	-1165.02610418
Nuclear Repulsion	2298.62134764	Eh
Dispersion correction	-0.026289968	Eh

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