pefurazoate_CONF663_gas

Title:	pefurazoate_CONF663_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211134
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_CONF663_gas
O	0.114874	-1.095030	0.434249
O	-1.474448	-0.107306	-1.991740
O	-1.272565	-1.152927	2.193075
O	2.031190	2.256499	0.889691
N	-0.044429	1.567249	0.266888
N	1.466657	2.501822	-1.285801
N	2.462952	3.675600	-2.867373
C	-0.266700	0.940138	1.561277
C	-1.289807	1.659230	2.438113
C	-1.228146	1.839560	-0.540689
C	-0.568561	-0.549384	1.431929
C	1.187613	2.103560	0.041461
C	-0.951088	3.127433	2.647728
C	-1.967933	0.624051	-0.970458
C	0.010123	-2.506791	0.242443
C	0.952384	-3.279004	1.146412
C	-3.106893	0.053099	-0.509237
C	0.891008	-4.777877	0.849857
C	1.191622	1.865317	-2.480031
C	2.258385	3.575240	-1.593828
C	-3.321560	-1.114798	-1.298335
C	-2.297044	-1.155499	-2.179117
C	1.813729	2.609571	-3.430009
C	1.860980	-5.553201	1.682582
C	1.530713	-6.479685	2.571408
H	0.691415	0.989155	2.086943
H	-2.300027	1.551229	2.035898
H	-1.310488	1.147065	3.399953
H	-0.953607	2.448630	-1.399766
H	-1.922797	2.449285	0.043451
H	-1.646836	3.582992	3.351680
H	0.055611	3.250672	3.046868
H	-1.003578	3.705184	1.723554
H	0.272786	-2.665474	-0.804499
H	-1.022967	-2.831352	0.383075
H	0.694355	-3.109487	2.193301
H	1.973265	-2.913823	1.002723
H	-3.717386	0.411601	0.303147
H	1.111811	-4.945717	-0.210624
H	-0.123020	-5.150175	1.019678
H	0.631275	0.949990	-2.537928
H	2.634935	4.239378	-0.832212
H	-4.129798	-1.821693	-1.217794
H	-2.039299	-1.835769	-2.973792
H	1.838060	2.430573	-4.493002
H	2.910531	-5.308864	1.541394
H	2.278614	-6.999355	3.154444
H	0.498176	-6.753427	2.752180

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	1.428577
O1	C11	1.326717
O2	C14	1.349603
O2	C22	1.345542
O3	C11	1.199679
O4	C12	1.206029
N5	C10	1.458602
N5	C8	1.455375
N5	C12	1.362488
N6	C12	1.413543
N6	C19	1.380930
N6	C20	1.368919
N7	C23	1.369112
N7	C20	1.293768
C8	C9	1.527312
C8	C11	1.525296
C8	H26	1.093943
C9	C13	1.521279
C9	H27	1.092696
C9	H28	1.089898
C10	C14	1.486421
C10	H30	1.093400
C10	H29	1.088279
C13	H33	1.091169
C13	H32	1.089928
C13	H31	1.089563
C14	C17	1.354969
C15	C16	1.517013
C15	H35	1.091967
C15	H34	1.090990
C16	C18	1.529161
C16	H37	1.093710
C16	H36	1.091463
C17	C21	1.425742
C17	H38	1.077587
C18	C24	1.495127
C18	H39	1.096150
C18	H40	1.093480
C19	C23	1.357715
C19	H41	1.074786
C20	H42	1.078391
C21	C22	1.351690
C21	H43	1.076771
C22	H44	1.077362
C23	H45	1.078233
C24	C25	1.325692
C24	H46	1.086827
C25	H48	1.083396
C25	H47	1.081362

Total SCF energy

	Value	Units
Total Energy	-1164.99801851	Eh
Nuclear Repulsion	2310.44283915	Eh
Electronic Energy	-3475.44085766	Eh
One Electron Energy	-6176.89396416	Eh
Two Electron Energy	2701.45310650	Eh
Potential Energy	-2325.08161829	Eh
Kinetic Energy	1160.08359979	Eh
Virial Ratio	2.00423626
Dispersion correction	-0.026863589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.31717	2.73350	-1.58367
y	-16.40693	15.38170	-1.02522
z	12.54285	-12.61068	-0.06783
μ [Debye]			4.79834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99801851	Eh
Final Single Point Energy	-1165.02488209
Nuclear Repulsion	2310.44283915	Eh
Dispersion correction	-0.026863589	Eh

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