pefurazoate_CONF673_gas

Title:	pefurazoate_CONF673_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435522
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_CONF673_gas
O	0.930492	-2.415950	-0.382139
O	-2.938112	2.373355	-0.402972
O	1.122654	-0.863855	1.217651
O	1.741055	0.701601	-1.339730
N	-0.285326	0.915151	-0.351449
N	1.037653	2.801118	-0.850229
N	0.653095	4.951909	-1.159881
C	-0.488546	-0.516830	-0.527648
C	-0.749173	-0.927092	-1.977059
C	-0.986526	1.523322	0.777951
C	0.630896	-1.265238	0.198025
C	0.880232	1.398369	-0.862839
C	-1.911203	-0.163173	-2.595614
C	-2.455695	1.580077	0.575267
C	1.973802	-3.205386	0.193546
C	1.481427	-4.084863	1.327138
C	-3.480342	0.947621	1.196995
C	2.608460	-4.974265	1.854382
C	2.259717	3.432592	-0.781740
C	0.108389	3.780139	-1.097497
C	-4.675476	1.385572	0.552123
C	-4.278649	2.246783	-0.410693
C	1.992672	4.751653	-0.953660
C	2.161250	-5.831275	2.994633
C	2.153474	-7.157048	2.993335
H	-1.405324	-0.752670	0.026771
H	0.149764	-0.806332	-2.580105
H	-0.979818	-1.993223	-1.981585
H	-0.579616	2.515074	0.970814
H	-0.788837	0.935807	1.677940
H	-2.123500	-0.544162	-3.594290
H	-2.823784	-0.266315	-2.004652
H	-1.698883	0.900714	-2.692090
H	2.789004	-2.560312	0.528057
H	2.344172	-3.816929	-0.630031
H	0.656051	-4.711320	0.979899
H	1.096341	-3.463241	2.138565
H	-3.395631	0.256253	2.019692
H	3.438658	-4.340192	2.184619
H	2.998730	-5.603604	1.049476
H	3.172641	2.889658	-0.613334
H	-0.936348	3.561945	-1.249648
H	-5.688128	1.097122	0.777761
H	-4.813557	2.825639	-1.144910
H	2.690271	5.573342	-0.943335
H	1.809922	-5.302272	3.876430
H	1.810392	-7.724462	3.847553
H	2.491500	-7.727700	2.136763

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	1.429377
O1	C11	1.323059
O2	C22	1.346521
O2	C14	1.348691
O3	C11	1.201071
O4	C12	1.205789
N5	C8	1.457022
N5	C10	1.461882
N5	C12	1.361450
N6	C19	1.377277
N6	C12	1.411611
N6	C20	1.372281
N7	C23	1.370072
N7	C20	1.293693
C8	C9	1.528736
C8	C11	1.529662
C8	H26	1.097034
C9	H27	1.089190
C9	H28	1.090804
C9	C13	1.522004
C10	H30	1.092811
C10	C14	1.484170
C10	H29	1.089194
C13	H33	1.089148
C13	H32	1.092098
C13	H31	1.089760
C14	C17	1.355156
C15	H34	1.092050
C15	H35	1.090614
C15	C16	1.516886
C16	H37	1.092300
C16	H36	1.092826
C16	C18	1.529453
C17	C21	1.426887
C17	H38	1.077959
C18	H40	1.093733
C18	H39	1.095597
C18	C24	1.494870
C19	H41	1.075439
C19	C23	1.356758
C20	H42	1.078070
C21	H43	1.076838
C21	C22	1.351359
C22	H44	1.077161
C23	H45	1.077926
C24	C25	1.325796
C24	H46	1.086665
C25	H48	1.083338
C25	H47	1.081366

Total SCF energy

	Value	Units
Total Energy	-1165.00149111	Eh
Nuclear Repulsion	2241.80434231	Eh
Electronic Energy	-3406.80583342	Eh
One Electron Energy	-6040.06827078	Eh
Two Electron Energy	2633.26243736	Eh
Potential Energy	-2325.07883020	Eh
Kinetic Energy	1160.07733909	Eh
Virial Ratio	2.00424468
Dispersion correction	-0.024886925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20464	-1.29277	-1.08814
y	-27.45565	26.00474	-1.45092
z	4.53715	-4.09094	0.44621
μ [Debye]			4.74732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00149111	Eh
Final Single Point Energy	-1165.02637803
Nuclear Repulsion	2241.80434231	Eh
Dispersion correction	-0.024886925	Eh

Report data

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