pefurazoate_CONF285_gas

Title:	pefurazoate_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211234
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_CONF285_gas
O	0.315808	-0.714163	0.537712
O	-3.377313	0.059716	0.209788
O	-1.063142	-0.624020	2.298813
O	0.324033	1.120039	-2.222838
N	-0.509627	1.770785	-0.199806
N	1.792983	1.827188	-0.648829
N	3.985840	1.657735	-0.499639
C	-0.347041	1.428167	1.215033
C	-1.289646	2.196291	2.132248
C	-1.863582	1.697902	-0.748207
C	-0.440853	-0.086355	1.428107
C	0.490965	1.520274	-1.099370
C	-1.127986	3.704018	2.012381
C	-2.477976	0.340160	-0.760652
C	0.290078	-2.142813	0.510506
C	1.096917	-2.583933	-0.692488
C	-2.319978	-0.742345	-1.562347
C	1.026845	-4.095548	-0.926062
C	2.216993	2.894607	0.114918
C	2.913794	1.129956	-0.998174
C	-3.176891	-1.754950	-1.040719
C	-3.787834	-1.206339	0.035581
C	3.567263	2.765275	0.187116
C	1.595491	-4.906538	0.196918
C	2.715636	-5.612547	0.124098
H	0.671699	1.696016	1.508427
H	-2.326510	1.900938	1.966426
H	-1.066832	1.887543	3.154228
H	-1.827946	2.089136	-1.762693
H	-2.497651	2.377488	-0.177492
H	-1.803427	4.217613	2.695499
H	-0.113582	4.016593	2.266828
H	-1.340817	4.068392	1.006612
H	-0.745078	-2.485974	0.432953
H	0.705231	-2.531811	1.443279
H	2.141213	-2.284890	-0.569085
H	0.716912	-2.068809	-1.578893
H	-1.665505	-0.802953	-2.415595
H	1.560121	-4.330412	-1.849575
H	-0.017317	-4.382099	-1.092204
H	1.541572	3.648722	0.479849
H	2.861117	0.239564	-1.604111
H	-3.322986	-2.752144	-1.421396
H	-4.509725	-1.581669	0.741243
H	4.265418	3.415975	0.688667
H	1.044164	-4.903176	1.133040
H	3.089935	-6.173871	0.969190
H	3.302951	-5.657629	-0.785242

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	1.429141
O1	C11	1.326455
O2	C14	1.352483
O2	C22	1.342301
O3	C11	1.197688
O4	C12	1.204257
N5	C8	1.464783
N5	C10	1.462617
N5	C12	1.368633
N6	C12	1.411536
N6	C19	1.379303
N6	C20	1.365427
N7	C23	1.368753
N7	C20	1.294747
C8	C11	1.532311
C8	C9	1.523090
C8	H26	1.093460
C9	C13	1.521099
C9	H27	1.090787
C9	H28	1.090603
C10	C14	1.490335
C10	H30	1.090686
C10	H29	1.087895
C13	H32	1.091541
C13	H33	1.090705
C13	H31	1.089335
C14	C17	1.356280
C15	C16	1.514190
C15	H34	1.093308
C15	H35	1.092583
C16	C18	1.531159
C16	H37	1.093376
C16	H36	1.093256
C17	C21	1.425400
C17	H38	1.077052
C18	C24	1.497380
C18	H40	1.095440
C18	H39	1.091980
C19	C23	1.358370
C19	H41	1.076131
C20	H42	1.078301
C21	C22	1.353753
C21	H43	1.077337
C22	H44	1.077014
C23	H45	1.078139
C24	C25	1.326076
C24	H46	1.086415
C25	H48	1.083453
C25	H47	1.081372

Total SCF energy

	Value	Units
Total Energy	-1164.99627425	Eh
Nuclear Repulsion	2374.38766665	Eh
Electronic Energy	-3539.38394090	Eh
One Electron Energy	-6304.95893003	Eh
Two Electron Energy	2765.57498913	Eh
Potential Energy	-2325.07750060	Eh
Kinetic Energy	1160.08122635	Eh
Virial Ratio	2.00423681
Dispersion correction	-0.029374741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42901	-1.55635	-1.12734
y	-9.41991	9.49059	0.07068
z	4.84182	-4.45573	0.38610
μ [Debye]			3.03418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99627425	Eh
Final Single Point Energy	-1165.02564899
Nuclear Repulsion	2374.38766665	Eh
Dispersion correction	-0.029374741	Eh

Report data

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