pefurazoate_CONF127_gas

Title:	pefurazoate_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211303
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_CONF127_gas
O	0.945583	-1.755584	1.203486
O	-3.697746	0.321750	0.010090
O	-0.511176	-1.566737	2.888140
O	0.113890	1.184700	-2.067693
N	-0.309188	0.310223	-0.028665
N	1.659410	1.557068	-0.451494
N	3.725542	1.719183	0.310346
C	-0.155202	0.321209	1.416476
C	-1.286188	1.037405	2.151238
C	-1.459623	-0.401412	-0.587450
C	0.046415	-1.104053	1.934048
C	0.436040	1.006821	-0.917613
C	-1.449901	2.479783	1.696692
C	-2.667497	0.430140	-0.860662
C	1.266674	-3.098455	1.575741
C	2.441454	-3.567513	0.745894
C	-2.994336	1.306370	-1.843054
C	2.166491	-3.767622	-0.744983
C	2.132984	2.785572	-0.852245
C	2.682930	0.955054	0.233769
C	-4.307594	1.773194	-1.544696
C	-4.679121	1.138907	-0.409703
C	3.393085	2.868801	-0.353151
C	1.929719	-2.514543	-1.527718
C	0.952195	-2.337914	-2.406613
H	0.761713	0.864215	1.654685
H	-2.224963	0.493223	2.050289
H	-1.045292	1.014313	3.215269
H	-1.731959	-1.200869	0.104045
H	-1.135615	-0.890567	-1.504555
H	-1.755200	2.554458	0.653043
H	-2.213403	2.979159	2.291819
H	-0.523459	3.045628	1.814446
H	0.393965	-3.738454	1.416999
H	1.511987	-3.137617	2.639466
H	2.759677	-4.523595	1.169850
H	3.285894	-2.885772	0.886932
H	-2.370219	1.587432	-2.673157
H	1.327089	-4.456216	-0.879820
H	3.040494	-4.271692	-1.171075
H	1.536783	3.463457	-1.437013
H	2.606939	-0.049165	0.617986
H	-4.893742	2.482158	-2.105008
H	-5.576767	1.161248	0.185506
H	4.083645	3.692304	-0.435916
H	2.656143	-1.718284	-1.386678
H	0.862357	-1.423462	-2.977104
H	0.209070	-3.104798	-2.593322

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	1.430026
O1	C11	1.329179
O2	C14	1.353281
O2	C22	1.344273
O3	C11	1.198030
O4	C12	1.207520
N5	C10	1.463614
N5	C8	1.453363
N5	C12	1.353086
N6	C12	1.420096
N6	C19	1.376262
N6	C20	1.370985
N7	C23	1.368348
N7	C20	1.294912
C8	C11	1.529674
C8	C9	1.527069
C8	H26	1.091940
C9	C13	1.521140
C9	H28	1.091204
C9	H27	1.089781
C10	C14	1.491671
C10	H29	1.091542
C10	H30	1.088731
C13	H33	1.091944
C13	H31	1.089948
C13	H32	1.089260
C14	C17	1.356354
C15	C16	1.512868
C15	H34	1.093809
C15	H35	1.092347
C16	C18	1.529171
C16	H37	1.094414
C16	H36	1.093205
C17	C21	1.425338
C17	H38	1.075913
C18	C24	1.496309
C18	H40	1.095227
C18	H39	1.094047
C19	C23	1.357894
C19	H41	1.075610
C20	H42	1.077893
C21	C22	1.352243
C21	H43	1.077102
C22	H44	1.077284
C23	H45	1.077906
C24	C25	1.326351
C24	H46	1.087020
C25	H48	1.084069
C25	H47	1.081551

Total SCF energy

	Value	Units
Total Energy	-1164.99765208	Eh
Nuclear Repulsion	2377.41711752	Eh
Electronic Energy	-3542.41476959	Eh
One Electron Energy	-6311.07027154	Eh
Two Electron Energy	2768.65550195	Eh
Potential Energy	-2325.07167605	Eh
Kinetic Energy	1160.07402398	Eh
Virial Ratio	2.00424424
Dispersion correction	-0.030308450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22085	-1.89545	-0.67460
y	-7.87179	7.30194	-0.56986
z	1.21009	-1.04285	0.16723
μ [Debye]			2.28450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99765208	Eh
Final Single Point Energy	-1165.02796053
Nuclear Repulsion	2377.41711752	Eh
Dispersion correction	-0.030308450	Eh

Report data

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