pefurazoate_CONF515_gas

Title:	pefurazoate_CONF515_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211164
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_CONF515_gas
O	-0.076261	-1.031290	0.832900
O	-2.096000	-0.579998	-1.727880
O	-1.367532	-0.450752	2.576078
O	0.516903	0.997049	-2.176197
N	-0.340898	1.520318	-0.134505
N	1.977140	1.527816	-0.524255
N	3.703353	2.540058	0.408602
C	-0.230354	1.259464	1.296441
C	-0.938467	2.313246	2.146728
C	-1.688589	1.592182	-0.695672
C	-0.661020	-0.168785	1.649670
C	0.670459	1.300516	-1.022334
C	-0.384634	2.402755	3.562477
C	-2.428331	0.304691	-0.767802
C	-0.295270	-2.438767	1.002074
C	1.033025	-3.157188	0.896053
C	-3.441674	-0.192497	-0.015784
C	1.752430	-2.960587	-0.440702
C	3.103282	0.878369	-0.973963
C	2.414489	2.535791	0.294836
C	-3.746486	-1.477091	-0.552659
C	-2.893070	-1.651094	-1.588454
C	4.146164	1.503796	-0.369787
C	0.991897	-3.521406	-1.600130
C	0.467988	-2.804803	-2.586245
H	0.829349	1.290373	1.557168
H	-0.810898	3.279700	1.651762
H	-2.011865	2.120164	2.188957
H	-1.619168	2.047787	-1.683174
H	-2.270357	2.275776	-0.076554
H	-0.523589	1.473432	4.110356
H	0.681167	2.638919	3.556714
H	-0.889534	3.191318	4.119368
H	-0.982543	-2.756770	0.216771
H	-0.764665	-2.634159	1.966139
H	0.838981	-4.222296	1.056568
H	1.685389	-2.840991	1.714286
H	-3.909072	0.290064	0.826795
H	2.727851	-3.452053	-0.377582
H	1.954375	-1.899965	-0.599999
H	3.050867	0.055029	-1.664332
H	1.739715	3.249402	0.743415
H	-4.496229	-2.170689	-0.211409
H	-2.742284	-2.456421	-2.287908
H	5.195129	1.270561	-0.453806
H	0.866764	-4.601540	-1.608680
H	-0.065861	-3.275929	-3.401309
H	0.552920	-1.725827	-2.622600

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	1.434425
O1	C11	1.323998
O2	C14	1.347170
O2	C22	1.342388
O3	C11	1.198706
O4	C12	1.202943
N5	C10	1.461624
N5	C8	1.458722
N5	C12	1.363597
N6	C12	1.416744
N6	C19	1.375578
N6	C20	1.370474
N7	C23	1.369602
N7	C20	1.293882
C8	C11	1.533016
C8	C9	1.528028
C8	H26	1.091744
C9	C13	1.522855
C9	H27	1.093297
C9	H28	1.091443
C10	C14	1.486625
C10	H30	1.090441
C10	H29	1.089750
C13	H32	1.091668
C13	H33	1.089442
C13	H31	1.087714
C14	C17	1.356315
C15	C16	1.513848
C15	H34	1.090950
C15	H35	1.089922
C16	C18	1.530722
C16	H36	1.094474
C16	H37	1.093190
C17	C21	1.425246
C17	H38	1.077620
C18	C24	1.495728
C18	H39	1.094061
C18	H40	1.091364
C19	C23	1.357862
C19	H41	1.075753
C20	H42	1.079715
C21	C22	1.353317
C21	H43	1.076868
C22	H44	1.077276
C23	H45	1.077861
C24	C25	1.326809
C24	H46	1.087392
C25	H48	1.082924
C25	H47	1.082259

Total SCF energy

	Value	Units
Total Energy	-1164.99516937	Eh
Nuclear Repulsion	2421.60655770	Eh
Electronic Energy	-3586.60172707	Eh
One Electron Energy	-6399.59831778	Eh
Two Electron Energy	2812.99659071	Eh
Potential Energy	-2325.07971641	Eh
Kinetic Energy	1160.08454704	Eh
Virial Ratio	2.00423299
Dispersion correction	-0.030927710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91276	-0.02615	-0.93891
y	-8.34725	7.65309	-0.69416
z	8.16148	-7.74431	0.41716
μ [Debye]			3.15167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99516937	Eh
Final Single Point Energy	-1165.02609708
Nuclear Repulsion	2421.6065577	Eh
Dispersion correction	-0.030927710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License