pefurazoate_CONF356_gas

Title:	pefurazoate_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211214
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_CONF356_gas
O	-0.392656	-1.255683	0.027561
O	-2.432127	-0.062822	-1.974735
O	-1.223679	-1.190368	2.104928
O	0.109256	3.293051	-1.354186
N	-0.564631	1.505063	-0.107254
N	1.708940	1.903723	-0.548146
N	3.525148	0.652615	-0.577665
C	-0.320799	0.827269	1.160997
C	-0.925080	1.563706	2.359634
C	-1.961275	1.759814	-0.453452
C	-0.730130	-0.646731	1.156623
C	0.362940	2.309593	-0.707893
C	-0.481136	3.016727	2.436106
C	-2.703771	0.521514	-0.791227
C	-0.622612	-2.668384	-0.064671
C	0.485612	-3.478519	0.581313
C	-3.653032	-0.187662	-0.133466
C	1.858313	-3.272122	-0.059279
C	2.777360	2.763332	-0.430894
C	2.232540	0.642833	-0.651773
C	-3.982400	-1.290716	-0.974904
C	-3.206063	-1.156706	-2.074645
C	3.878067	1.967810	-0.429756
C	2.912101	-4.126358	0.570076
C	4.030854	-3.662950	1.110160
H	0.760364	0.813753	1.322799
H	-2.014949	1.494111	2.354755
H	-0.608172	1.036957	3.259708
H	-1.976488	2.451377	-1.293857
H	-2.477436	2.263934	0.366659
H	0.607350	3.103334	2.434106
H	-0.859452	3.619097	1.609253
H	-0.839779	3.474980	3.357118
H	-0.671067	-2.867571	-1.135655
H	-1.592777	-2.913019	0.369213
H	0.198951	-4.531519	0.493300
H	0.531272	-3.269835	1.652038
H	-4.064486	0.040029	0.836068
H	2.165609	-2.226937	0.010980
H	1.790668	-3.505595	-1.128206
H	2.649598	3.828846	-0.357773
H	1.607441	-0.219894	-0.813825
H	-4.701559	-2.069658	-0.785563
H	-3.111857	-1.733470	-2.979817
H	4.908721	2.268467	-0.334432
H	2.724231	-5.197013	0.577083
H	4.762592	-4.323702	1.554683
H	4.260109	-2.603875	1.118477

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	1.434263
O1	C11	1.326459
O2	C14	1.347565
O2	C22	1.343704
O3	C11	1.199339
O4	C12	1.203844
N5	C10	1.461289
N5	C8	1.458533
N5	C12	1.366903
N6	C12	1.414908
N6	C19	1.376298
N6	C20	1.369211
N7	C23	1.369732
N7	C20	1.294768
C8	C9	1.531086
C8	C11	1.529787
C8	H26	1.093287
C9	C13	1.521251
C9	H27	1.092100
C9	H28	1.089967
C10	C14	1.482828
C10	H30	1.092310
C10	H29	1.088472
C13	H31	1.091928
C13	H32	1.090715
C13	H33	1.089442
C14	C17	1.355240
C15	C16	1.517160
C15	H35	1.090560
C15	H34	1.090427
C16	C18	1.528812
C16	H36	1.094865
C16	H37	1.091827
C17	C21	1.425914
C17	H38	1.077559
C18	C24	1.495418
C18	H40	1.096216
C18	H39	1.091686
C19	C23	1.358091
C19	H41	1.075635
C20	H42	1.077640
C21	C22	1.352807
C21	H43	1.076936
C22	H44	1.077436
C23	H45	1.077835
C24	C25	1.325913
C24	H46	1.087036
C25	H48	1.083636
C25	H47	1.081496

Total SCF energy

	Value	Units
Total Energy	-1164.99764324	Eh
Nuclear Repulsion	2367.94671343	Eh
Electronic Energy	-3532.94435667	Eh
One Electron Energy	-6292.03190909	Eh
Two Electron Energy	2759.08755242	Eh
Potential Energy	-2325.07749470	Eh
Kinetic Energy	1160.07985146	Eh
Virial Ratio	2.00423918
Dispersion correction	-0.028967548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.39737	-4.52666	-1.12929
y	-10.14913	9.73341	-0.41572
z	11.22434	-10.78863	0.43571
μ [Debye]			3.25307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99764324	Eh
Final Single Point Energy	-1165.02661078
Nuclear Repulsion	2367.94671343	Eh
Dispersion correction	-0.028967548	Eh

Report data

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