pefurazoate_CONF251_gas

Title:	pefurazoate_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211241
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_CONF251_gas
O	0.231180	-0.610515	0.758396
O	-3.530100	0.218258	-0.064681
O	-1.463727	-0.335656	2.193646
O	0.443294	0.877446	-2.249405
N	-0.533303	1.773146	-0.390487
N	1.796533	1.748999	-0.654140
N	3.969189	1.586423	-0.318545
C	-0.493878	1.591532	1.063967
C	-1.475263	2.495814	1.801215
C	-1.843367	1.669949	-1.031353
C	-0.667910	0.110078	1.416979
C	0.529141	1.404773	-1.170285
C	-1.120265	2.661805	3.273071
C	-2.495584	0.333989	-0.926878
C	0.180304	-2.033070	0.875154
C	1.193446	-2.603286	-0.093327
C	-2.260487	-0.862444	-1.521582
C	1.211693	-4.131193	-0.052986
C	2.172757	2.884685	0.032834
C	2.932768	1.016196	-0.845000
C	-3.211761	-1.772780	-0.976455
C	-3.949347	-1.055983	-0.096449
C	3.511837	2.757953	0.222142
C	2.176753	-4.701086	-1.042756
C	3.253099	-5.410827	-0.734285
H	0.510068	1.856511	1.403991
H	-1.453529	3.475278	1.315697
H	-2.494333	2.117200	1.714565
H	-1.719189	1.938793	-2.078414
H	-2.494194	2.425673	-0.591209
H	-0.118439	3.076751	3.397535
H	-1.818327	3.343935	3.756919
H	-1.164951	1.715677	3.808477
H	-0.828482	-2.383525	0.642879
H	0.406425	-2.327433	1.903898
H	2.190614	-2.224305	0.145072
H	0.957049	-2.260103	-1.105113
H	-1.498860	-1.060160	-2.256995
H	0.206027	-4.509775	-0.266974
H	1.465717	-4.476699	0.952873
H	1.480155	3.673752	0.270417
H	2.917908	0.070499	-1.363014
H	-3.333389	-2.816435	-1.214054
H	-4.772422	-1.310497	0.549829
H	4.177193	3.451887	0.710368
H	1.968793	-4.486592	-2.087540
H	3.925304	-5.782522	-1.495359
H	3.507352	-5.644437	0.292526

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	1.428245
O1	C11	1.327158
O2	C14	1.351666
O2	C22	1.341815
O3	C11	1.198005
O4	C12	1.204136
N5	C8	1.466279
N5	C10	1.462062
N5	C12	1.368419
N6	C12	1.411092
N6	C19	1.379587
N6	C20	1.365451
N7	C23	1.368940
N7	C20	1.294790
C8	C11	1.532844
C8	C9	1.524591
C8	H26	1.092583
C9	C13	1.523134
C9	H27	1.093412
C9	H28	1.090578
C10	C14	1.490333
C10	H30	1.090147
C10	H29	1.088133
C13	H31	1.091479
C13	H32	1.089358
C13	H33	1.088032
C14	C17	1.356612
C15	C16	1.513129
C15	H35	1.093661
C15	H34	1.092895
C16	C18	1.528548
C16	H37	1.094244
C16	H36	1.093071
C17	C21	1.425060
C17	H38	1.077033
C18	C24	1.495247
C18	H39	1.095664
C18	H40	1.093460
C19	C23	1.358320
C19	H41	1.076462
C20	H42	1.078379
C21	C22	1.353603
C21	H43	1.077248
C22	H44	1.076989
C23	H45	1.078243
C24	C25	1.325672
C24	H46	1.086659
C25	H48	1.083309
C25	H47	1.081319

Total SCF energy

	Value	Units
Total Energy	-1164.99704236	Eh
Nuclear Repulsion	2363.36870433	Eh
Electronic Energy	-3528.36574669	Eh
One Electron Energy	-6283.00950046	Eh
Two Electron Energy	2754.64375378	Eh
Potential Energy	-2325.07988895	Eh
Kinetic Energy	1160.08284659	Eh
Virial Ratio	2.00423607
Dispersion correction	-0.028536527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73506	-2.83582	-1.10076
y	-10.97505	11.08265	0.10760
z	7.76844	-7.30276	0.46569
μ [Debye]			3.05028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99704236	Eh
Final Single Point Energy	-1165.02557888
Nuclear Repulsion	2363.36870433	Eh
Dispersion correction	-0.028536527	Eh

Report data

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