pefurazoate_CONF1921_gas

Title:	pefurazoate_CONF1921_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435600
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_CONF1921_gas
O	1.116818	-1.666377	-0.384242
O	-2.293857	2.243772	1.015365
O	0.020295	-2.542436	-2.137674
O	1.301954	0.662239	-2.188345
N	-0.206836	0.630123	-0.500518
N	1.330082	2.402344	-0.734028
N	1.431317	4.496625	-0.045552
C	-0.828719	-0.542123	-1.102447
C	-1.632189	-0.236717	-2.365135
C	-0.361438	0.764312	0.946520
C	0.157092	-1.690520	-1.308642
C	0.827239	1.168833	-1.202713
C	-2.697886	0.824185	-2.137470
C	-1.758658	1.053554	1.354895
C	2.136862	-2.667429	-0.394464
C	2.123542	-3.437770	0.910589
C	-2.675241	0.315917	2.027643
C	0.843805	-4.228417	1.133785
C	2.633624	2.811832	-0.909826
C	0.651852	3.478934	-0.220127
C	-3.856638	1.112107	2.103227
C	-3.561272	2.268310	1.468961
C	2.672278	4.091414	-0.460494
C	0.818855	-5.069996	2.371335
C	1.781476	-5.182594	3.277431
H	-1.550099	-0.904848	-0.359892
H	-0.967102	0.055253	-3.177292
H	-2.103551	-1.167727	-2.681422
H	0.320121	1.527801	1.319211
H	-0.059539	-0.169945	1.428063
H	-3.373510	0.552568	-1.323474
H	-2.266764	1.795590	-1.898847
H	-3.302241	0.949226	-3.035464
H	3.086067	-2.143586	-0.520098
H	2.005727	-3.337078	-1.245000
H	2.296581	-2.754226	1.746646
H	2.978922	-4.119268	0.889473
H	-2.527178	-0.674981	2.425632
H	0.654435	-4.872928	0.268144
H	-0.013890	-3.547983	1.170584
H	3.383981	2.163269	-1.325551
H	-0.408969	3.457990	-0.029271
H	-4.794025	0.855727	2.567009
H	-4.126397	3.164054	1.272758
H	3.524787	4.749555	-0.415288
H	-0.095157	-5.637470	2.518809
H	1.662464	-5.821747	4.141401
H	2.722272	-4.652566	3.203254

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	C11	1.332731
O1	C15	1.429230
O2	C22	1.346363
O2	C14	1.348457
O3	C11	1.196565
O4	C12	1.205596
N5	C10	1.461447
N5	C8	1.457127
N5	C12	1.361102
N6	C19	1.377609
N6	C12	1.412114
N6	C20	1.372274
N7	C23	1.369802
N7	C20	1.293730
C8	C11	1.527467
C8	H26	1.096971
C8	C9	1.527487
C9	H27	1.089581
C9	H28	1.090412
C9	C13	1.520873
C10	C14	1.484134
C10	H30	1.093555
C10	H29	1.089191
C13	H32	1.089236
C13	H33	1.089621
C13	H31	1.092169
C14	C17	1.355294
C15	H34	1.091414
C15	C16	1.515508
C15	H35	1.090430
C16	C18	1.520745
C16	H37	1.093874
C16	H36	1.093694
C17	H38	1.078052
C17	C21	1.426650
C18	C24	1.496799
C18	H39	1.095714
C18	H40	1.095438
C19	C23	1.356733
C19	H41	1.075405
C20	H42	1.078057
C21	C22	1.351421
C21	H43	1.076810
C22	H44	1.077135
C23	H45	1.077945
C24	C25	1.326773
C24	H46	1.085907
C25	H48	1.082372
C25	H47	1.081261

Total SCF energy

	Value	Units
Total Energy	-1164.99961398	Eh
Nuclear Repulsion	2302.70166246	Eh
Electronic Energy	-3467.70127644	Eh
One Electron Energy	-6161.46654662	Eh
Two Electron Energy	2693.76527018	Eh
Potential Energy	-2325.07814406	Eh
Kinetic Energy	1160.07853008	Eh
Virial Ratio	2.00424203
Dispersion correction	-0.026347519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90432	2.22815	-0.67617
y	-19.35880	18.48454	-0.87426
z	6.70401	-5.38767	1.31634
μ [Debye]			4.36885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99961398	Eh
Final Single Point Energy	-1165.02596149
Nuclear Repulsion	2302.70166246	Eh
Dispersion correction	-0.026347519	Eh

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