pefurazoate_CONF1456_gas

Title:	pefurazoate_CONF1456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435614
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF1456_gas
O	0.985898	-0.864659	1.788325
O	-1.899257	-1.148657	-0.810813
O	-1.028919	-0.484202	2.683546
O	-0.539498	2.621487	-1.720321
N	-0.475469	1.338445	0.151320
N	1.504026	2.057942	-0.916023
N	3.595878	1.354578	-0.967208
C	0.088823	1.300866	1.501289
C	-0.527220	2.351024	2.423957
C	-1.921036	1.126921	0.014858
C	-0.070020	-0.111542	2.065876
C	0.091387	2.048630	-0.870645
C	0.174140	2.426159	3.773226
C	-2.238978	0.138424	-1.042845
C	0.986723	-2.231286	2.222386
C	0.323620	-3.162016	1.226597
C	-2.828300	0.247008	-2.255498
C	0.970855	-3.138188	-0.149598
C	2.246047	3.070001	-1.484889
C	2.383826	1.040745	-0.642344
C	-2.856925	-1.068519	-2.806344
C	-2.275200	-1.869073	-1.885439
C	3.526352	2.621488	-1.484925
C	0.478943	-4.177948	-1.106652
C	-0.453358	-5.095800	-0.880227
H	1.154533	1.512337	1.427016
H	-0.450479	3.316785	1.918054
H	-1.590535	2.157776	2.574356
H	-2.434130	2.063152	-0.208647
H	-2.301377	0.774990	0.973097
H	0.050745	1.508565	4.348037
H	1.243313	2.613845	3.659960
H	-0.237521	3.237747	4.371654
H	0.510528	-2.311518	3.200668
H	2.042352	-2.480685	2.335044
H	-0.741698	-2.934299	1.154179
H	0.398363	-4.167388	1.652075
H	-3.181465	1.158334	-2.707845
H	2.056718	-3.255402	-0.051727
H	0.830142	-2.157238	-0.614000
H	1.796717	3.986544	-1.823489
H	2.066226	0.097266	-0.228705
H	-3.250851	-1.370708	-3.762021
H	-2.055387	-2.923658	-1.854932
H	4.407286	3.136480	-1.832350
H	0.952581	-4.155978	-2.083606
H	-0.730573	-5.808312	-1.645194
H	-0.975214	-5.182826	0.064187

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	1.433903
O1	C11	1.326342
O2	C14	1.351232
O2	C22	1.347276
O3	C11	1.199950
O4	C12	1.203383
N5	C8	1.463644
N5	C10	1.467320
N5	C12	1.367516
N6	C20	1.372457
N6	C12	1.413398
N6	C19	1.377849
N7	C23	1.370374
N7	C20	1.293483
C8	H26	1.089024
C8	C9	1.527631
C8	C11	1.529342
C9	H27	1.092942
C9	H28	1.091148
C9	C13	1.522524
C10	H30	1.089374
C10	H29	1.090756
C10	C14	1.482211
C13	H32	1.091415
C13	H33	1.089154
C13	H31	1.089776
C14	C17	1.352634
C15	C16	1.515770
C15	H35	1.090525
C15	H34	1.090979
C16	H37	1.094254
C16	C18	1.520984
C16	H36	1.091788
C17	H38	1.076967
C17	C21	1.426486
C18	H39	1.096547
C18	H40	1.094410
C18	C24	1.496339
C19	C23	1.356593
C19	H41	1.075453
C20	H42	1.078017
C21	H43	1.076947
C21	C22	1.351798
C22	H44	1.077682
C23	H45	1.077945
C24	H46	1.085935
C24	C25	1.327745
C25	H48	1.082509
C25	H47	1.081525

Total SCF energy

	Value	Units
Total Energy	-1164.99824038	Eh
Nuclear Repulsion	2358.60302793	Eh
Electronic Energy	-3523.60126831	Eh
One Electron Energy	-6273.51447672	Eh
Two Electron Energy	2749.91320842	Eh
Potential Energy	-2325.07388305	Eh
Kinetic Energy	1160.07564267	Eh
Virial Ratio	2.00424334
Dispersion correction	-0.027969685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53666	0.20471	-0.33194
y	-10.67852	10.46106	-0.21746
z	10.14087	-9.34824	0.79263
μ [Debye]			2.25310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99824038	Eh
Final Single Point Energy	-1165.02621006
Nuclear Repulsion	2358.60302793	Eh
Dispersion correction	-0.027969685	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License