pefurazoate_CONF128_gas

Title:	pefurazoate_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211302
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_CONF128_gas
O	-0.038776	-0.906616	0.549232
O	-3.717020	0.454370	-0.128820
O	-1.736257	-0.617358	1.978628
O	0.301419	0.964672	-2.286221
N	-0.553069	1.688733	-0.297860
N	1.760462	1.454093	-0.625920
N	3.912186	1.020676	-0.412201
C	-0.523758	1.310641	1.118766
C	-1.385670	2.217703	1.988972
C	-1.871456	1.817618	-0.917241
C	-0.871027	-0.173913	1.278634
C	0.455537	1.323618	-1.146721
C	-1.022696	2.126719	3.465407
C	-2.666359	0.558282	-0.972094
C	-0.257919	-2.318808	0.482582
C	0.844941	-2.916278	-0.362383
C	-2.553602	-0.577864	-1.704973
C	2.230093	-2.835107	0.282497
C	2.269932	2.408840	0.229830
C	2.810152	0.658634	-0.987272
C	-3.603878	-1.437631	-1.270873
C	-4.270250	-0.754367	-0.311234
C	3.591903	2.117575	0.341815
C	3.293733	-3.386994	-0.610830
C	4.012252	-4.473159	-0.362638
H	0.506840	1.409618	1.466007
H	-1.234787	3.245282	1.647236
H	-2.444366	1.988550	1.860879
H	-1.725796	2.207594	-1.922573
H	-2.430764	2.575391	-0.368293
H	0.026472	2.375422	3.635284
H	-1.621602	2.827358	4.045989
H	-1.205367	1.132064	3.866397
H	-1.239770	-2.505604	0.041354
H	-0.257570	-2.743515	1.490110
H	0.849698	-2.433001	-1.344442
H	0.596773	-3.965363	-0.542575
H	-1.809184	-0.769636	-2.459480
H	2.222353	-3.379445	1.231115
H	2.468462	-1.794565	0.521403
H	1.671662	3.210717	0.626954
H	2.685795	-0.170336	-1.665912
H	-3.833467	-2.427070	-1.629709
H	-5.123162	-0.993206	0.301453
H	4.336845	2.644653	0.916135
H	3.467202	-2.844994	-1.537041
H	4.763403	-4.827916	-1.054873
H	3.878176	-5.049577	0.544838

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	1.430647
O1	C11	1.327224
O2	C14	1.351221
O2	C22	1.341784
O3	C11	1.198023
O4	C12	1.204597
N5	C8	1.466507
N5	C10	1.462323
N5	C12	1.367904
N6	C12	1.411059
N6	C19	1.379641
N6	C20	1.365716
N7	C23	1.369054
N7	C20	1.294705
C8	C11	1.532989
C8	C9	1.524110
C8	H26	1.092019
C9	C13	1.523118
C9	H27	1.093374
C9	H28	1.090759
C10	C14	1.490237
C10	H30	1.090133
C10	H29	1.088113
C13	H31	1.091542
C13	H32	1.089339
C13	H33	1.087888
C14	C17	1.356707
C15	C16	1.512361
C15	H35	1.093384
C15	H34	1.092523
C16	C18	1.530067
C16	H36	1.094541
C16	H37	1.092994
C17	C21	1.425034
C17	H38	1.077133
C18	C24	1.494638
C18	H40	1.093903
C18	H39	1.093728
C19	C23	1.358302
C19	H41	1.076402
C20	H42	1.078521
C21	C22	1.353443
C21	H43	1.077248
C22	H44	1.076981
C23	H45	1.078236
C24	C25	1.325754
C24	H46	1.087071
C25	H48	1.083396
C25	H47	1.081328

Total SCF energy

	Value	Units
Total Energy	-1164.99723065	Eh
Nuclear Repulsion	2389.02746729	Eh
Electronic Energy	-3554.02469793	Eh
One Electron Energy	-6334.36575567	Eh
Two Electron Energy	2780.34105774	Eh
Potential Energy	-2325.07911629	Eh
Kinetic Energy	1160.08188565	Eh
Virial Ratio	2.00423707
Dispersion correction	-0.029660475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27844	-5.32536	-1.04692
y	-9.26707	9.48992	0.22285
z	9.10732	-8.52905	0.57827
μ [Debye]			3.09233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99723065	Eh
Final Single Point Energy	-1165.02689112
Nuclear Repulsion	2389.02746729	Eh
Dispersion correction	-0.029660475	Eh

Report data

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