pefurazoate_CONF3_gas

Title:	pefurazoate_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435575
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF3_gas
O	-0.086003	-1.408800	-0.561406
O	-3.507236	0.219708	0.309669
O	-1.234510	-1.644034	1.351009
O	0.255251	3.338343	-1.158958
N	-0.399459	1.349506	-0.269065
N	1.879649	1.866473	-0.580940
N	3.732750	0.683128	-0.760296
C	-0.170757	0.464105	0.869664
C	-0.760276	0.993985	2.176572
C	-1.789852	1.703671	-0.572121
C	-0.595343	-0.975805	0.589147
C	0.525319	2.261314	-0.689996
C	-0.237857	2.380757	2.522879
C	-2.675968	0.518585	-0.712061
C	-0.284204	-2.768857	-0.945195
C	1.011668	-3.552618	-0.865844
C	-2.842217	-0.383465	-1.710956
C	1.607895	-3.685945	0.538317
C	2.922742	2.733823	-0.342982
C	2.441010	0.645646	-0.843808
C	-3.827633	-1.306560	-1.260731
C	-4.188596	-0.885652	-0.025722
C	4.046364	1.977987	-0.439263
C	2.301606	-2.457494	1.039648
C	2.097457	-1.891865	2.223194
H	0.908446	0.397460	1.025695
H	-1.850056	0.987266	2.154023
H	-0.480415	0.292795	2.964082
H	-1.787964	2.255401	-1.509862
H	-2.196272	2.385224	0.181734
H	-0.566275	3.143440	1.815372
H	-0.591733	2.686082	3.506971
H	0.853563	2.404580	2.548817
H	-0.646866	-2.743168	-1.974467
H	-1.057080	-3.227909	-0.328222
H	1.753146	-3.119803	-1.544530
H	0.794740	-4.550298	-1.257613
H	-2.314295	-0.391636	-2.650552
H	2.346521	-4.493668	0.506724
H	0.838651	-4.003125	1.247349
H	2.762606	3.776090	-0.131190
H	1.844603	-0.211890	-1.106962
H	-4.216983	-2.162507	-1.785762
H	-4.891562	-1.258814	0.699718
H	5.067892	2.292255	-0.298890
H	3.057028	-2.030733	0.383825
H	2.672707	-1.031458	2.539285
H	1.360242	-2.271711	2.920101

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	1.427001
O1	C11	1.330671
O2	C22	1.341104
O2	C14	1.350654
O3	C11	1.198123
O4	C12	1.205344
N5	C8	1.460460
N5	C10	1.466448
N5	C12	1.365207
N6	C20	1.369177
N6	C12	1.414921
N6	C19	1.377303
N7	C23	1.370429
N7	C20	1.294979
C8	C9	1.528501
C8	C11	1.527188
C8	H26	1.092459
C9	H28	1.090945
C9	H27	1.090034
C9	C13	1.521837
C10	H29	1.088011
C10	H30	1.094527
C10	C14	1.486342
C13	H32	1.089444
C13	H31	1.090922
C13	H33	1.091988
C14	C17	1.356143
C15	H35	1.090285
C15	H34	1.091597
C15	C16	1.516530
C16	C18	1.531317
C16	H36	1.094410
C16	H37	1.093575
C17	H38	1.077780
C17	C21	1.423324
C18	H40	1.093191
C18	C24	1.497217
C18	H39	1.094981
C19	C23	1.357602
C19	H41	1.075556
C20	H42	1.077181
C21	H43	1.076985
C21	C22	1.353774
C22	H44	1.076882
C23	H45	1.077956
C24	C25	1.327552
C24	H46	1.087608
C25	H47	1.082186
C25	H48	1.083258

Total SCF energy

	Value	Units
Total Energy	-1164.99607245	Eh
Nuclear Repulsion	2429.22045987	Eh
Electronic Energy	-3594.21653231	Eh
One Electron Energy	-6414.94964988	Eh
Two Electron Energy	2820.73311757	Eh
Potential Energy	-2325.06980622	Eh
Kinetic Energy	1160.07373377	Eh
Virial Ratio	2.00424313
Dispersion correction	-0.032328433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.48795	-4.36343	-0.87548
y	-10.23418	9.39308	-0.84110
z	8.96374	-8.87468	0.08906
μ [Debye]			3.09415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99607245	Eh
Final Single Point Energy	-1165.02840088
Nuclear Repulsion	2429.22045987	Eh
Dispersion correction	-0.032328433	Eh

Report data

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