pefurazoate_CONF846_gas

Title:	pefurazoate_CONF846_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211102
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_CONF846_gas
O	-0.177824	-1.021575	1.205716
O	-2.818097	-0.870575	-0.405133
O	-1.129286	-0.234942	3.069811
O	-0.015995	2.291562	-1.952048
N	-0.485100	1.436470	0.087814
N	1.743516	1.780254	-0.616732
N	3.860864	2.387558	-0.744508
C	-0.157462	1.318877	1.499122
C	-0.736988	2.452719	2.345917
C	-1.899839	1.369774	-0.282812
C	-0.562868	-0.055766	2.029030
C	0.355809	1.857791	-0.889221
C	-0.310400	3.823616	1.843514
C	-2.252842	0.159753	-1.073313
C	-0.524279	-2.367576	1.552919
C	-0.072493	-3.281990	0.436469
C	-2.127762	-0.157142	-2.384799
C	1.444074	-3.351812	0.253923
C	2.481280	0.755248	-0.059898
C	2.643106	2.723795	-1.028324
C	-2.645439	-1.477931	-2.527706
C	-3.052072	-1.853713	-1.293700
C	3.775554	1.157560	-0.152359
C	1.829752	-4.312482	-0.824823
C	2.538368	-5.418028	-0.641766
H	0.928441	1.379186	1.602048
H	-1.825998	2.389742	2.398057
H	-0.390091	2.308712	3.370092
H	-2.172018	2.264663	-0.842090
H	-2.490335	1.382360	0.633515
H	0.775866	3.908014	1.775200
H	-0.723030	4.050523	0.859855
H	-0.654289	4.602214	2.523345
H	-1.604010	-2.436855	1.697471
H	-0.047025	-2.636847	2.499585
H	-0.553542	-2.984173	-0.499506
H	-0.446929	-4.282811	0.668092
H	-1.713432	0.474211	-3.152406
H	1.918841	-3.639724	1.196366
H	1.828217	-2.360766	-0.003456
H	2.032928	-0.154880	0.296778
H	2.329356	3.632720	-1.516888
H	-2.714011	-2.060783	-3.430875
H	-3.519545	-2.747492	-0.914488
H	4.654681	0.621463	0.167548
H	1.480413	-4.068562	-1.824332
H	2.780599	-6.079866	-1.461822
H	2.908525	-5.702622	0.335867

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	1.432585
O1	C11	1.326232
O2	C14	1.351870
O2	C22	1.345680
O3	C11	1.198398
O4	C12	1.206647
N5	C10	1.464001
N5	C8	1.453604
N5	C12	1.356185
N6	C12	1.416331
N6	C19	1.380216
N6	C20	1.367092
N7	C23	1.367777
N7	C20	1.294813
C8	C9	1.529219
C8	C11	1.528005
C8	H26	1.092436
C9	C13	1.521100
C9	H27	1.092075
C9	H28	1.090876
C10	C14	1.487835
C10	H30	1.090183
C10	H29	1.089816
C13	H31	1.091679
C13	H32	1.090567
C13	H33	1.089332
C14	C17	1.355014
C15	C16	1.512192
C15	H35	1.093826
C15	H34	1.091565
C16	C18	1.529109
C16	H36	1.093687
C16	H37	1.093387
C17	C21	1.425796
C17	H38	1.076799
C18	C24	1.495101
C18	H39	1.093845
C18	H40	1.093610
C19	C23	1.358510
C19	H41	1.075440
C20	H42	1.078554
C21	C22	1.352528
C21	H43	1.077095
C22	H44	1.077578
C23	H45	1.078242
C24	C25	1.325850
C24	H46	1.086533
C25	H48	1.083410
C25	H47	1.081294

Total SCF energy

	Value	Units
Total Energy	-1164.99827181	Eh
Nuclear Repulsion	2353.32838830	Eh
Electronic Energy	-3518.32666011	Eh
One Electron Energy	-6262.43460071	Eh
Two Electron Energy	2744.10794060	Eh
Potential Energy	-2325.07962097	Eh
Kinetic Energy	1160.08134917	Eh
Virial Ratio	2.00423843
Dispersion correction	-0.028257100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51455	-2.51739	-1.00284
y	-10.66370	9.73061	-0.93309
z	5.69803	-5.17912	0.51891
μ [Debye]			3.72320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99827181	Eh
Final Single Point Energy	-1165.02652891
Nuclear Repulsion	2353.3283883	Eh
Dispersion correction	-0.028257100	Eh

Report data

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