pefurazoate_CONF957_gas

Title:	pefurazoate_CONF957_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211085
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_CONF957_gas
O	-0.172399	-1.531701	0.531081
O	-3.473573	2.379749	0.659904
O	-0.463349	-2.779741	-1.306632
O	1.587117	0.127373	-1.247845
N	-0.528402	0.762663	-0.783824
N	1.326308	1.966091	0.047970
N	2.837670	3.453488	0.662525
C	-1.036746	-0.455817	-1.403656
C	-0.871191	-0.534459	-2.925667
C	-1.478599	1.837101	-0.574895
C	-0.497508	-1.724278	-0.740009
C	0.820492	0.888798	-0.709248
C	-1.380012	0.686987	-3.675225
C	-2.374079	1.603433	0.595520
C	0.272646	-2.637077	1.330815
C	1.767630	-2.580029	1.576370
C	-2.328828	0.771153	1.664053
C	2.662046	-2.890842	0.372559
C	0.872063	2.526133	1.227572
C	2.530679	2.561713	-0.221982
C	-3.489811	1.066070	2.442612
C	-4.141106	2.048388	1.783720
C	1.818225	3.434133	1.576654
C	2.466667	-4.273368	-0.167669
C	3.321845	-5.273027	0.005304
H	-2.111053	-0.464879	-1.178230
H	0.174948	-0.707996	-3.172136
H	-1.416594	-1.415885	-3.263776
H	-2.090748	1.948842	-1.474213
H	-0.946609	2.784523	-0.470772
H	-1.267187	0.536238	-4.748369
H	-2.439225	0.877536	-3.489771
H	-0.821635	1.590186	-3.425084
H	-0.030380	-3.582252	0.879640
H	-0.259425	-2.533261	2.277835
H	1.983501	-3.300656	2.370566
H	2.024651	-1.595116	1.975569
H	-1.571106	0.034844	1.869208
H	3.700466	-2.767167	0.688939
H	2.494784	-2.152185	-0.414113
H	-0.035462	2.215242	1.715652
H	3.114102	2.294538	-1.088543
H	-3.793170	0.601229	3.365507
H	-5.052638	2.587976	1.978857
H	1.826359	4.072487	2.445482
H	1.556453	-4.450417	-0.731571
H	3.132993	-6.258663	-0.398242
H	4.250443	-5.143357	0.549091

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	1.435094
O1	C11	1.326066
O2	C22	1.348467
O2	C14	1.347479
O3	C11	1.198428
O4	C12	1.207298
N5	C8	1.458526
N5	C10	1.449463
N5	C12	1.356830
N6	C12	1.410599
N6	C19	1.382551
N6	C20	1.370456
N7	C23	1.369407
N7	C20	1.293004
C8	C9	1.533007
C8	C11	1.529771
C8	H26	1.097741
C9	C13	1.520745
C9	H28	1.090272
C9	H27	1.088701
C10	C14	1.492098
C10	H29	1.093611
C10	H30	1.091542
C13	H32	1.092078
C13	H33	1.090928
C13	H31	1.089538
C14	C17	1.355175
C15	C16	1.516090
C15	H35	1.091203
C15	H34	1.090293
C16	C18	1.531583
C16	H36	1.093915
C16	H37	1.093377
C17	C21	1.428640
C17	H38	1.076282
C18	C24	1.497130
C18	H39	1.092569
C18	H40	1.091991
C19	C23	1.357035
C19	H41	1.076326
C20	H42	1.078282
C21	C22	1.350286
C21	H43	1.076958
C22	H44	1.077091
C23	H45	1.078158
C24	C25	1.326864
C24	H46	1.085275
C25	H48	1.083888
C25	H47	1.081662

Total SCF energy

	Value	Units
Total Energy	-1164.99785376	Eh
Nuclear Repulsion	2337.54927898	Eh
Electronic Energy	-3502.54713273	Eh
One Electron Energy	-6231.17603039	Eh
Two Electron Energy	2728.62889765	Eh
Potential Energy	-2325.06574027	Eh
Kinetic Energy	1160.06788651	Eh
Virial Ratio	2.00424972
Dispersion correction	-0.027371783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24289	-4.09166	-1.84877
y	-14.36854	14.57279	0.20425
z	-3.48376	4.08347	0.59971
μ [Debye]			4.96746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99785376	Eh
Final Single Point Energy	-1165.02522554
Nuclear Repulsion	2337.54927898	Eh
Dispersion correction	-0.027371783	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License