pefurazoate_CONF449_gas

Title:	pefurazoate_CONF449_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211187
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_CONF449_gas
O	0.221541	-0.780232	0.789099
O	-3.444627	0.084853	-0.017170
O	-1.406696	-0.631725	2.317961
O	0.564613	0.997100	-2.012499
N	-0.482680	1.705335	-0.112636
N	1.858912	1.696633	-0.289872
N	4.015397	1.469904	0.108927
C	-0.497281	1.386649	1.317267
C	-1.525204	2.190095	2.102872
C	-1.765431	1.645645	-0.811929
C	-0.651282	-0.121716	1.540938
C	0.609852	1.414626	-0.883925
C	-1.318482	3.692029	1.979041
C	-2.404384	0.299820	-0.854222
C	0.189431	-2.208097	0.807833
C	1.241109	-2.700320	-0.162767
C	-2.157816	-0.823799	-1.572849
C	1.250959	-4.219614	-0.234625
C	2.224109	2.762198	0.506113
C	2.991948	0.965044	-0.502631
C	-3.108826	-1.792584	-1.138787
C	-3.857574	-1.180091	-0.191965
C	3.553510	2.597701	0.732137
C	2.279005	-4.811726	-1.147594
C	3.167001	-4.149348	-1.876708
H	0.484855	1.638689	1.725408
H	-2.541116	1.912586	1.819228
H	-1.432074	1.895822	3.148919
H	-1.604711	2.006346	-1.825671
H	-2.444586	2.353355	-0.335636
H	-2.055619	4.230264	2.573604
H	-0.332643	3.989547	2.341024
H	-1.409886	4.041917	0.950138
H	-0.807415	-2.551361	0.519263
H	0.386981	-2.569952	1.820576
H	2.223714	-2.337567	0.151533
H	1.044758	-2.280442	-1.153378
H	-1.387306	-0.940082	-2.316329
H	0.263698	-4.580556	-0.545349
H	1.401743	-4.636944	0.767793
H	1.534429	3.539693	0.785593
H	2.983196	0.068788	-1.102169
H	-3.222214	-2.804252	-1.491186
H	-4.684457	-1.506095	0.416234
H	4.209025	3.235694	1.302913
H	2.275804	-5.896343	-1.196725
H	3.872431	-4.672127	-2.507555
H	3.232709	-3.069011	-1.882315

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	1.428349
O1	C11	1.326923
O2	C14	1.352395
O2	C22	1.342074
O3	C11	1.197716
O4	C12	1.204182
N5	C8	1.465059
N5	C10	1.462198
N5	C12	1.368585
N6	C12	1.411587
N6	C19	1.379271
N6	C20	1.365379
N7	C23	1.368816
N7	C20	1.294733
C8	C11	1.532615
C8	C9	1.522933
C8	H26	1.093021
C9	C13	1.521142
C9	H27	1.090661
C9	H28	1.090635
C10	C14	1.490401
C10	H30	1.090394
C10	H29	1.087938
C13	H32	1.091525
C13	H33	1.090604
C13	H31	1.089299
C14	C17	1.356370
C15	C16	1.513398
C15	H35	1.093441
C15	H34	1.093071
C16	C18	1.521024
C16	H37	1.093692
C16	H36	1.093566
C17	C21	1.425263
C17	H38	1.077019
C18	C24	1.496993
C18	H40	1.096240
C18	H39	1.096135
C19	C23	1.358475
C19	H41	1.076228
C20	H42	1.078331
C21	C22	1.353604
C21	H43	1.077272
C22	H44	1.076996
C23	H45	1.078202
C24	C25	1.326231
C24	H46	1.085734
C25	H48	1.082348
C25	H47	1.081156

Total SCF energy

	Value	Units
Total Energy	-1164.99720046	Eh
Nuclear Repulsion	2378.16421861	Eh
Electronic Energy	-3543.16141907	Eh
One Electron Energy	-6312.52268569	Eh
Two Electron Energy	2769.36126662	Eh
Potential Energy	-2325.07764810	Eh
Kinetic Energy	1160.08044763	Eh
Virial Ratio	2.00423829
Dispersion correction	-0.029239582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88866	-2.06594	-1.17728
y	-7.93531	7.94982	0.01451
z	2.95662	-2.52545	0.43117
μ [Debye]			3.18699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99720046	Eh
Final Single Point Energy	-1165.02644005
Nuclear Repulsion	2378.16421861	Eh
Dispersion correction	-0.029239582	Eh

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