pefurazoate_CONF96_gas

Title:	pefurazoate_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211084
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_CONF96_gas
O	0.367946	-2.054166	-0.371089
O	-3.682263	1.455078	0.203250
O	-0.227474	-2.660779	1.706285
O	-0.120174	0.885216	-2.256136
N	-0.737955	0.331685	-0.141365
N	1.353177	1.330416	-0.593889
N	2.846282	2.454549	0.578950
C	-0.303138	-0.329727	1.082717
C	-1.219673	-0.059756	2.273512
C	-2.034514	-0.087090	-0.686125
C	-0.072689	-1.824573	0.861685
C	0.119056	0.829417	-1.077540
C	-1.251772	1.401227	2.691901
C	-2.975677	1.044225	-0.873560
C	0.777327	-3.375366	-0.733227
C	2.286754	-3.481127	-0.822249
C	-3.285328	1.810499	-1.946046
C	3.041914	-3.222725	0.484257
C	2.540126	1.240711	-1.282007
C	1.603921	2.092421	0.513544
C	-4.250244	2.759079	-1.495434
C	-4.447509	2.492041	-0.184866
C	3.444801	1.921866	-0.530902
C	3.185291	-1.775690	0.841247
C	2.969864	-1.247472	2.040003
H	0.691760	0.038719	1.344346
H	-2.233793	-0.406305	2.064426
H	-0.867037	-0.669508	3.104853
H	-2.470497	-0.817570	-0.003945
H	-1.891502	-0.594588	-1.639683
H	-1.956972	1.544656	3.509634
H	-0.275989	1.734682	3.049295
H	-1.562589	2.056028	1.878747
H	0.330533	-3.568901	-1.709376
H	0.378427	-4.103070	-0.025596
H	2.659713	-2.812702	-1.603821
H	2.502729	-4.495961	-1.167596
H	-2.862434	1.715969	-2.931825
H	4.050463	-3.632618	0.365342
H	2.584650	-3.777268	1.307891
H	2.619730	0.711078	-2.214799
H	0.825976	2.377205	1.203727
H	-4.729159	3.533527	-2.070489
H	-5.079396	2.933691	0.567628
H	4.494960	2.064537	-0.728461
H	3.539669	-1.123135	0.047495
H	3.152016	-0.196664	2.226095
H	2.613979	-1.842395	2.872705

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	1.429792
O1	C11	1.329137
O2	C14	1.351882
O2	C22	1.345930
O3	C11	1.198561
O4	C12	1.203924
N5	C10	1.467379
N5	C8	1.457707
N5	C12	1.363315
N6	C12	1.417030
N6	C19	1.374919
N6	C20	1.367455
N7	C23	1.368849
N7	C20	1.295714
C8	C11	1.528570
C8	C9	1.526733
C8	H26	1.092714
C9	C13	1.520050
C9	H27	1.091903
C9	H28	1.089623
C10	C14	1.483507
C10	H29	1.090436
C10	H30	1.089624
C13	H32	1.091364
C13	H33	1.089308
C13	H31	1.089296
C14	C17	1.353989
C15	C16	1.515744
C15	H34	1.090847
C15	H35	1.090603
C16	C18	1.531011
C16	H36	1.093958
C16	H37	1.093525
C17	C21	1.426155
C17	H38	1.076817
C18	C24	1.497301
C18	H39	1.095137
C18	H40	1.093152
C19	C23	1.358885
C19	H41	1.075616
C20	H42	1.078264
C21	C22	1.351966
C21	H43	1.076948
C22	H44	1.077304
C23	H45	1.078062
C24	C25	1.327569
C24	H46	1.086947
C25	H48	1.083504
C25	H47	1.082593

Total SCF energy

	Value	Units
Total Energy	-1164.99759172	Eh
Nuclear Repulsion	2387.77790680	Eh
Electronic Energy	-3552.77549853	Eh
One Electron Energy	-6331.97105467	Eh
Two Electron Energy	2779.19555614	Eh
Potential Energy	-2325.08562074	Eh
Kinetic Energy	1160.08802901	Eh
Virial Ratio	2.00423206
Dispersion correction	-0.030708298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.20220	-6.73557	-0.53337
y	-9.55124	8.62319	-0.92804
z	8.24009	-8.53787	-0.29778
μ [Debye]			2.82405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99759172	Eh
Final Single Point Energy	-1165.02830002
Nuclear Repulsion	2387.7779068	Eh
Dispersion correction	-0.030708298	Eh

Report data

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