pefurazoate_CONF1529_gas

Title:	pefurazoate_CONF1529_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211288
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_CONF1529_gas
O	1.262525	-2.204044	0.054241
O	-2.870326	2.135241	-0.645978
O	1.374927	-0.454964	1.443850
O	1.747812	0.539522	-1.494396
N	-0.173106	0.962358	-0.380933
N	1.031491	2.690303	-1.439677
N	2.080494	4.550348	-1.994002
C	-0.357942	-0.474564	-0.206162
C	-0.797546	-1.179017	-1.491456
C	-0.813094	1.816036	0.612938
C	0.869633	-1.030928	0.518462
C	0.914913	1.323639	-1.110141
C	-1.561420	-2.471796	-1.235939
C	-2.294732	1.772596	0.519400
C	2.429790	-2.798888	0.630119
C	2.140745	-3.547087	1.917309
C	-3.250618	1.418862	1.411538
C	1.102079	-4.659453	1.768243
C	0.054920	3.603582	-1.785993
C	2.232277	3.325279	-1.606824
C	-4.502832	1.583812	0.746833
C	-4.204260	2.017033	-0.497361
C	0.729384	4.733390	-2.119842
C	0.896998	-5.398358	3.051912
C	1.162067	-6.683526	3.242967
H	-1.185677	-0.574521	0.505571
H	-1.456707	-0.484715	-2.017329
H	0.053627	-1.360302	-2.145942
H	-0.444762	2.836516	0.511894
H	-0.521790	1.484818	1.613057
H	-2.442928	-2.295031	-0.616562
H	-1.908482	-2.898283	-2.176559
H	-0.949664	-3.226223	-0.744687
H	3.193622	-2.036517	0.790661
H	2.790577	-3.484834	-0.136938
H	1.840232	-2.844132	2.697348
H	3.085748	-3.984348	2.252340
H	-3.085186	1.084558	2.422778
H	1.412535	-5.356308	0.984289
H	0.149108	-4.230259	1.442667
H	-0.992679	3.361290	-1.802739
H	3.168703	2.827438	-1.411852
H	-5.486564	1.399352	1.143962
H	-4.808945	2.270329	-1.352129
H	0.315872	5.670952	-2.455073
H	0.517615	-4.810785	3.884364
H	1.005120	-7.160209	4.201193
H	1.544446	-7.311000	2.446360

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	1.431077
O1	C11	1.321388
O2	C14	1.349417
O2	C22	1.347383
O3	C11	1.201416
O4	C12	1.206736
N5	C8	1.459265
N5	C10	1.458126
N5	C12	1.358696
N6	C12	1.410658
N6	C19	1.381197
N6	C20	1.368583
N7	C23	1.369247
N7	C20	1.293731
C8	C11	1.530216
C8	C9	1.530192
C8	H26	1.096221
C9	C13	1.523178
C9	H27	1.092287
C9	H28	1.088904
C10	C14	1.485223
C10	H30	1.093070
C10	H29	1.089614
C13	H31	1.091756
C13	H32	1.089545
C13	H33	1.088455
C14	C17	1.354532
C15	C16	1.516643
C15	H34	1.091065
C15	H35	1.090443
C16	C18	1.529185
C16	H37	1.093834
C16	H36	1.092206
C17	C21	1.427264
C17	H38	1.077837
C18	C24	1.495274
C18	H40	1.094697
C18	H39	1.093880
C19	C23	1.357506
C19	H41	1.075383
C20	H42	1.078310
C21	C22	1.350868
C21	H43	1.076785
C22	H44	1.077233
C23	H45	1.078144
C24	C25	1.326054
C24	H46	1.087267
C25	H48	1.083753
C25	H47	1.081691

Total SCF energy

	Value	Units
Total Energy	-1164.99932655	Eh
Nuclear Repulsion	2256.21574211	Eh
Electronic Energy	-3421.21506866	Eh
One Electron Energy	-6068.77959112	Eh
Two Electron Energy	2647.56452247	Eh
Potential Energy	-2325.08083809	Eh
Kinetic Energy	1160.08151155	Eh
Virial Ratio	2.00423920
Dispersion correction	-0.024861944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78901	1.98319	-1.80582
y	-29.39813	28.27689	-1.12125
z	9.45777	-8.80460	0.65317
μ [Debye]			5.65218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99932655	Eh
Final Single Point Energy	-1165.02418849
Nuclear Repulsion	2256.21574211	Eh
Dispersion correction	-0.024861944	Eh

Report data

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