pefurazoate_CONF1192_gas

Title:	pefurazoate_CONF1192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211308
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_CONF1192_gas
O	0.055063	-1.678400	0.637151
O	-2.665227	0.272643	-1.752444
O	0.062370	-0.835420	-1.428643
O	-0.375947	3.927789	-0.776732
N	-0.395696	1.711688	-0.264388
N	1.516492	2.745343	-1.166697
N	3.568519	3.427812	-1.601153
C	0.344301	0.669721	0.432265
C	0.124405	0.702661	1.948573
C	-1.837961	1.762696	-0.033114
C	0.111016	-0.687405	-0.238808
C	0.181184	2.860483	-0.722954
C	0.450531	2.062986	2.548759
C	-2.518099	0.507814	-0.435190
C	-0.131475	-3.002717	0.127988
C	-0.172149	-3.953215	1.303801
C	-3.038834	-0.523282	0.276412
C	1.129657	-4.005652	2.104813
C	2.115830	1.738958	-1.899006
C	2.445149	3.742920	-1.041887
C	-3.528848	-1.461400	-0.679022
C	-3.263357	-0.919179	-1.890571
C	3.372797	2.187750	-2.149049
C	1.049130	-4.976354	3.239122
C	1.793625	-6.066589	3.362412
H	1.409246	0.865576	0.277502
H	-0.893678	0.405731	2.208345
H	0.773397	-0.049864	2.397551
H	-2.236043	2.606736	-0.593833
H	-2.061467	1.961376	1.018709
H	1.468323	2.372857	2.304510
H	-0.222001	2.849293	2.204837
H	0.375351	2.027519	3.635071
H	0.685230	-3.255991	-0.553660
H	-1.063132	-3.041595	-0.441098
H	-0.393073	-4.949730	0.912716
H	-1.008461	-3.690911	1.958397
H	-3.070151	-0.606708	1.350559
H	1.355492	-3.009815	2.496997
H	1.957698	-4.276323	1.443465
H	1.587895	0.850550	-2.200320
H	2.226449	4.660891	-0.519714
H	-4.016405	-2.402605	-0.487894
H	-3.444686	-1.254301	-2.898121
H	4.149048	1.688932	-2.706810
H	0.306876	-4.757689	4.002355
H	1.684288	-6.738105	4.202879
H	2.545257	-6.328284	2.627373

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	1.431034
O1	C11	1.323822
O2	C14	1.346146
O2	C22	1.340626
O3	C11	1.199993
O4	C12	1.205168
N5	C10	1.461581
N5	C8	1.455547
N5	C12	1.364846
N6	C12	1.411812
N6	C19	1.381410
N6	C20	1.368627
N7	C23	1.369763
N7	C20	1.293844
C8	C9	1.532524
C8	C11	1.531846
C8	H26	1.093809
C9	C13	1.522191
C9	H27	1.091853
C9	H28	1.090443
C10	C14	1.482896
C10	H30	1.093508
C10	H29	1.088705
C13	H31	1.091594
C13	H32	1.090349
C13	H33	1.089488
C14	C17	1.356724
C15	C16	1.512494
C15	H34	1.093526
C15	H35	1.092408
C16	C18	1.529401
C16	H37	1.093946
C16	H36	1.093068
C17	C21	1.425845
C17	H38	1.077837
C18	C24	1.495127
C18	H39	1.093847
C18	H40	1.093753
C19	C23	1.357903
C19	H41	1.076464
C20	H42	1.078501
C21	C22	1.353640
C21	H43	1.077083
C22	H44	1.077193
C23	H45	1.078185
C24	C25	1.325928
C24	H46	1.086867
C25	H48	1.083382
C25	H47	1.081329

Total SCF energy

	Value	Units
Total Energy	-1164.99824196	Eh
Nuclear Repulsion	2311.49871087	Eh
Electronic Energy	-3476.49695283	Eh
One Electron Energy	-6178.96295905	Eh
Two Electron Energy	2702.46600623	Eh
Potential Energy	-2325.07646611	Eh
Kinetic Energy	1160.07822415	Eh
Virial Ratio	2.00424111
Dispersion correction	-0.027279796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68223	-2.77082	-1.08860
y	-22.56233	20.40277	-2.15956
z	21.02736	-19.60432	1.42304
μ [Debye]			7.13235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99824196	Eh
Final Single Point Energy	-1165.02552176
Nuclear Repulsion	2311.49871087	Eh
Dispersion correction	-0.027279796	Eh

Report data

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