pefurazoate_CONF73_gas

Title:	pefurazoate_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211126
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_CONF73_gas
O	0.470188	-0.758259	0.814030
O	-3.343304	0.104969	0.133338
O	-1.181460	-0.449007	2.291535
O	0.582531	0.808786	-2.260044
N	-0.352809	1.634495	-0.349330
N	1.967117	1.667138	-0.683620
N	4.147463	1.518820	-0.392453
C	-0.257279	1.457328	1.101590
C	-1.209819	2.367108	1.870332
C	-1.686792	1.518173	-0.938791
C	-0.414320	-0.021244	1.476308
C	0.689380	1.311643	-1.169793
C	-0.799074	2.546332	3.326057
C	-2.330324	0.187167	-0.758186
C	0.458231	-2.172292	1.046804
C	1.581253	-2.790523	0.239475
C	-2.086411	-1.037252	-1.287475
C	1.387861	-2.757242	-1.271821
C	2.347701	2.797277	0.009724
C	3.105368	0.946871	-0.905905
C	-3.005255	-1.931268	-0.667669
C	-3.737502	-1.177597	0.185100
C	3.691347	2.679622	0.171430
C	0.351323	-3.679607	-1.837083
C	-0.313516	-4.638374	-1.204501
H	0.758217	1.724458	1.402517
H	-1.206247	3.342581	1.376120
H	-2.231599	1.989013	1.825422
H	-1.599848	1.750249	-1.998096
H	-2.319169	2.290081	-0.499276
H	0.208375	2.958283	3.408865
H	-1.475781	3.236659	3.828457
H	-0.827716	1.605882	3.872299
H	-0.517733	-2.572816	0.766142
H	0.605711	-2.364238	2.112235
H	1.706383	-3.823307	0.575777
H	2.515923	-2.284898	0.495581
H	-1.337305	-1.271399	-2.024628
H	2.341212	-2.999616	-1.754275
H	1.161998	-1.739547	-1.602362
H	1.653241	3.577035	0.271610
H	3.089562	0.008282	-1.436848
H	-3.096947	-2.990904	-0.836670
H	-4.540106	-1.408673	0.865048
H	4.360183	3.373292	0.655196
H	0.155908	-3.539623	-2.896498
H	-1.023760	-5.262313	-1.729696
H	-0.180207	-4.854422	-0.152148

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	1.433114
O1	C11	1.328216
O2	C14	1.351925
O2	C22	1.342776
O3	C11	1.198366
O4	C12	1.205375
N5	C8	1.464815
N5	C10	1.463047
N5	C12	1.365119
N6	C12	1.412570
N6	C19	1.379414
N6	C20	1.365214
N7	C23	1.368747
N7	C20	1.294882
C8	C11	1.533379
C8	C9	1.525122
C8	H26	1.092313
C9	C13	1.523144
C9	H27	1.093529
C9	H28	1.090416
C10	C14	1.489405
C10	H30	1.090374
C10	H29	1.087909
C13	H31	1.091565
C13	H32	1.089445
C13	H33	1.087955
C14	C17	1.356039
C15	C16	1.514981
C15	H35	1.092583
C15	H34	1.091648
C16	C18	1.523983
C16	H36	1.093343
C16	H37	1.093094
C17	C21	1.423973
C17	H38	1.076745
C18	C24	1.498229
C18	H39	1.095621
C18	H40	1.093606
C19	C23	1.358446
C19	H41	1.076514
C20	H42	1.078471
C21	C22	1.353300
C21	H43	1.076939
C22	H44	1.076986
C23	H45	1.078216
C24	C25	1.327179
C24	H46	1.086344
C25	H48	1.082541
C25	H47	1.081469

Total SCF energy

	Value	Units
Total Energy	-1164.99639167	Eh
Nuclear Repulsion	2429.23343143	Eh
Electronic Energy	-3594.22982310	Eh
One Electron Energy	-6414.83434885	Eh
Two Electron Energy	2820.60452575	Eh
Potential Energy	-2325.07107301	Eh
Kinetic Energy	1160.07468133	Eh
Virial Ratio	2.00424258
Dispersion correction	-0.031768341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49387	0.61040	-0.88346
y	-8.70660	8.80681	0.10021
z	6.44821	-5.94534	0.50287
μ [Debye]			2.59641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99639167	Eh
Final Single Point Energy	-1165.02816002
Nuclear Repulsion	2429.23343143	Eh
Dispersion correction	-0.031768341	Eh

Report data

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