pefurazoate_CONF920_gas

Title:	pefurazoate_CONF920_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211090
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_CONF920_gas
O	0.629347	-1.756368	0.300670
O	-3.306691	0.951625	0.699625
O	-0.028898	-2.817086	-1.559348
O	1.433863	0.257412	-1.728904
N	-0.440996	0.562417	-0.484364
N	1.179771	2.246114	-0.659560
N	1.144946	4.434563	-0.386234
C	-0.993281	-0.671514	-1.032473
C	-1.440460	-0.541559	-2.488374
C	-0.880990	0.959225	0.855262
C	-0.063919	-1.868145	-0.829624
C	0.759881	0.942151	-1.001965
C	-2.447478	0.577772	-2.702434
C	-2.184368	1.672310	0.913615
C	1.574117	-2.784106	0.609651
C	0.928559	-3.975939	1.292596
C	-2.515199	2.957552	1.190330
C	1.967007	-5.043688	1.647021
C	2.489840	2.642316	-0.516810
C	0.418723	3.382290	-0.588369
C	-3.938379	3.030439	1.128978
C	-4.358593	1.783137	0.824221
C	2.438106	3.985957	-0.327067
C	2.971854	-4.575835	2.652087
C	4.280424	-4.501017	2.448735
H	-1.889911	-0.888855	-0.442569
H	-0.575385	-0.405839	-3.136934
H	-1.885002	-1.493851	-2.778826
H	-0.127179	1.595577	1.313855
H	-0.923003	0.058061	1.473939
H	-2.760230	0.608434	-3.745714
H	-3.342950	0.438684	-2.095897
H	-2.034759	1.557143	-2.460046
H	2.302287	-2.309944	1.267181
H	2.096316	-3.097214	-0.297058
H	0.176955	-4.416542	0.635690
H	0.411375	-3.646536	2.198764
H	-1.829972	3.759060	1.415605
H	2.475126	-5.381348	0.739355
H	1.439959	-5.915194	2.045913
H	3.306084	1.943010	-0.557443
H	-0.650359	3.365164	-0.732373
H	-4.557601	3.896223	1.291629
H	-5.334652	1.352595	0.674971
H	3.261029	4.660836	-0.156127
H	2.572151	-4.273224	3.616977
H	4.956931	-4.157234	3.219239
H	4.727669	-4.791455	1.505604

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	1.330668
O2	C14	1.350847
O2	C22	1.346638
O3	C11	1.197586
O4	C12	1.204807
N5	C10	1.464803
N5	C8	1.458776
N5	C12	1.361695
N6	C12	1.412044
N6	C19	1.376094
N6	C20	1.369364
N7	C23	1.370040
N7	C20	1.294425
C8	C11	1.528655
C8	C9	1.528563
C8	H26	1.095066
C9	C13	1.520792
C9	H28	1.090339
C9	H27	1.089681
C10	C14	1.486839
C10	H30	1.093903
C10	H29	1.087880
C13	H32	1.090460
C13	H33	1.090072
C13	H31	1.089581
C14	C17	1.355680
C15	C16	1.517770
C15	H35	1.092177
C15	H34	1.089682
C16	C18	1.531039
C16	H37	1.094133
C16	H36	1.091130
C17	C21	1.426365
C17	H38	1.078286
C18	C24	1.496249
C18	H40	1.093809
C18	H39	1.093644
C19	C23	1.357958
C19	H41	1.075609
C20	H42	1.078873
C21	C22	1.351007
C21	H43	1.076788
C22	H44	1.077188
C23	H45	1.077907
C24	C25	1.326388
C24	H46	1.087359
C25	H48	1.083457
C25	H47	1.081446

Total SCF energy

	Value	Units
Total Energy	-1164.99904638	Eh
Nuclear Repulsion	2275.57746579	Eh
Electronic Energy	-3440.57651217	Eh
One Electron Energy	-6107.47748560	Eh
Two Electron Energy	2666.90097343	Eh
Potential Energy	-2325.07624363	Eh
Kinetic Energy	1160.07719725	Eh
Virial Ratio	2.00424269
Dispersion correction	-0.025758396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95020	-2.78565	-0.83545
y	-16.81747	16.39895	-0.41851
z	4.89870	-3.57536	1.32334
μ [Debye]			4.11768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99904638	Eh
Final Single Point Energy	-1165.02480478
Nuclear Repulsion	2275.57746579	Eh
Dispersion correction	-0.025758396	Eh

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