pefurazoate_CONF287_gas

Title:	pefurazoate_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211233
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_CONF287_gas
O	0.305316	-0.721067	0.524544
O	-3.395249	0.066419	0.198462
O	-1.082229	-0.645619	2.279399
O	0.314754	1.139377	-2.223528
N	-0.518880	1.771229	-0.194991
N	1.784772	1.824656	-0.641541
N	3.976899	1.643963	-0.493238
C	-0.359107	1.415423	1.216797
C	-1.300684	2.177783	2.139802
C	-1.872662	1.705117	-0.744860
C	-0.456207	-0.100769	1.415830
C	0.482000	1.527079	-1.095900
C	-1.132601	3.685924	2.035005
C	-2.489466	0.348587	-0.765441
C	0.292194	-2.149795	0.496043
C	1.122458	-2.582422	-0.693897
C	-2.328081	-0.731523	-1.569582
C	1.097819	-4.098048	-0.910480
C	2.213078	2.880948	0.135124
C	2.902830	1.127102	-0.998965
C	-3.189755	-1.744431	-1.056676
C	-3.806430	-1.198411	0.017642
C	3.562752	2.744843	0.206904
C	1.686930	-4.877134	0.224623
C	2.834267	-5.539615	0.167622
H	0.659894	1.677539	1.514128
H	-2.338410	1.888286	1.968745
H	-1.081249	1.857972	3.159032
H	-1.835697	2.102112	-1.756899
H	-2.505636	2.382528	-0.170724
H	-0.117302	3.991571	2.294160
H	-1.342068	4.060691	1.032437
H	-1.807120	4.195728	2.721787
H	-0.738492	-2.502305	0.402315
H	0.696256	-2.535586	1.435052
H	2.156780	-2.253919	-0.562394
H	0.738430	-2.087465	-1.589957
H	-1.668422	-0.790310	-2.418966
H	1.642530	-4.326843	-1.828710
H	0.064023	-4.418830	-1.077834
H	1.541014	3.633803	0.508865
H	2.846748	0.244465	-1.615908
H	-3.335138	-2.740009	-1.441737
H	-4.533365	-1.575142	0.717448
H	4.263684	3.386010	0.716987
H	1.128123	-4.886243	1.156196
H	3.223111	-6.077869	1.021114
H	3.430473	-5.570374	-0.736540

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	1.429072
O1	C11	1.326302
O2	C14	1.352468
O2	C22	1.342222
O3	C11	1.197713
O4	C12	1.204088
N5	C8	1.464674
N5	C10	1.462687
N5	C12	1.368578
N6	C12	1.411456
N6	C19	1.379278
N6	C20	1.365426
N7	C23	1.368815
N7	C20	1.294809
C8	C11	1.532280
C8	C9	1.523056
C8	H26	1.093377
C9	C13	1.521093
C9	H27	1.090846
C9	H28	1.090532
C10	C14	1.490317
C10	H30	1.090493
C10	H29	1.087747
C13	H31	1.091519
C13	H32	1.090628
C13	H33	1.089287
C14	C17	1.356217
C15	C16	1.514088
C15	H34	1.093326
C15	H35	1.092629
C16	C18	1.531221
C16	H37	1.093336
C16	H36	1.093174
C17	C21	1.425320
C17	H38	1.077060
C18	C24	1.497493
C18	H40	1.095282
C18	H39	1.091881
C19	C23	1.358417
C19	H41	1.076171
C20	H42	1.078338
C21	C22	1.353730
C21	H43	1.077304
C22	H44	1.077074
C23	H45	1.078233
C24	C25	1.326089
C24	H46	1.086359
C25	H48	1.083474
C25	H47	1.081372

Total SCF energy

	Value	Units
Total Energy	-1164.99631487	Eh
Nuclear Repulsion	2373.79868879	Eh
Electronic Energy	-3538.79500366	Eh
One Electron Energy	-6303.79014944	Eh
Two Electron Energy	2764.99514578	Eh
Potential Energy	-2325.07984003	Eh
Kinetic Energy	1160.08352516	Eh
Virial Ratio	2.00423486
Dispersion correction	-0.029310410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74685	-1.86133	-1.11449
y	-9.39119	9.45397	0.06278
z	4.99276	-4.59699	0.39577
μ [Debye]			3.01035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99631487	Eh
Final Single Point Energy	-1165.02562528
Nuclear Repulsion	2373.79868879	Eh
Dispersion correction	-0.029310410	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License