pefurazoate_CONF55_gas

Title:	pefurazoate_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211160
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_CONF55_gas
O	0.064270	-1.107331	0.138875
O	-3.623512	0.289930	0.149997
O	-1.406293	-1.149155	1.827922
O	0.141050	1.334698	-2.250763
N	-0.497335	1.602711	-0.077220
N	1.770309	1.479646	-0.687798
N	3.929618	1.049509	-0.814854
C	-0.326517	0.937074	1.217460
C	-1.100075	1.609472	2.343857
C	-1.871893	1.828761	-0.522769
C	-0.652985	-0.556528	1.109749
C	0.416070	1.444469	-1.083129
C	-0.717217	3.069161	2.534645
C	-2.670626	0.593234	-0.759222
C	-0.140704	-2.495636	-0.143944
C	0.922245	-2.929459	-1.128132
C	-2.642853	-0.356994	-1.726990
C	2.349822	-2.855968	-0.577136
C	2.380261	2.242413	0.286339
C	2.766946	0.798112	-1.326339
C	-3.642744	-1.310424	-1.378234
C	-4.198274	-0.862106	-0.228267
C	3.704506	1.957847	0.184324
C	2.548305	-3.726696	0.622023
C	2.866647	-3.288780	1.832872
H	0.732683	0.985658	1.480841
H	-2.175951	1.504035	2.199241
H	-0.882999	1.055686	3.258150
H	-1.828514	2.420211	-1.434852
H	-2.374034	2.446470	0.222283
H	-0.908113	3.671279	1.645402
H	-1.283223	3.509437	3.354644
H	0.340689	3.174221	2.782203
H	-1.141780	-2.625772	-0.561639
H	-0.081294	-3.074443	0.780040
H	0.844950	-2.332325	-2.040873
H	0.694052	-3.959295	-1.418768
H	-1.983854	-0.367957	-2.578800
H	2.612336	-1.824900	-0.333256
H	3.038812	-3.166899	-1.368084
H	1.836464	2.933091	0.906876
H	2.560778	0.129511	-2.146970
H	-3.913685	-2.204281	-1.914921
H	-4.980382	-1.243433	0.406373
H	4.513372	2.365904	0.768973
H	2.401818	-4.793507	0.470582
H	2.991843	-3.963934	2.668400
H	3.021077	-2.235054	2.031513

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	1.431570
O1	C11	1.326814
O2	C14	1.351541
O2	C22	1.341873
O3	C11	1.197686
O4	C12	1.204597
N5	C8	1.465758
N5	C10	1.462540
N5	C12	1.367919
N6	C12	1.411201
N6	C19	1.379419
N6	C20	1.365836
N7	C23	1.368981
N7	C20	1.294845
C8	C11	1.532655
C8	C9	1.522919
C8	H26	1.092536
C9	C13	1.521076
C9	H28	1.090749
C9	H27	1.090660
C10	C14	1.490104
C10	H30	1.090327
C10	H29	1.087929
C13	H33	1.091553
C13	H31	1.090752
C13	H32	1.089314
C14	C17	1.356569
C15	C16	1.512180
C15	H34	1.092501
C15	H35	1.091922
C16	C18	1.531984
C16	H37	1.094122
C16	H36	1.093453
C17	C21	1.424936
C17	H38	1.077024
C18	C24	1.495174
C18	H40	1.094068
C18	H39	1.091555
C19	C23	1.358311
C19	H41	1.076019
C20	H42	1.078410
C21	C22	1.353524
C21	H43	1.077229
C22	H44	1.076973
C23	H45	1.078234
C24	C25	1.326374
C24	H46	1.087418
C25	H48	1.083349
C25	H47	1.081487

Total SCF energy

	Value	Units
Total Energy	-1164.99794874	Eh
Nuclear Repulsion	2413.61517408	Eh
Electronic Energy	-3578.61312282	Eh
One Electron Energy	-6383.63861389	Eh
Two Electron Energy	2805.02549106	Eh
Potential Energy	-2325.08483811	Eh
Kinetic Energy	1160.08688937	Eh
Virial Ratio	2.00423335
Dispersion correction	-0.030581764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.76520	-4.67104	-0.90584
y	-6.68955	6.69832	0.00878
z	8.59446	-8.02889	0.56557
μ [Debye]			2.71448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99794874	Eh
Final Single Point Energy	-1165.02853051
Nuclear Repulsion	2413.61517408	Eh
Dispersion correction	-0.030581764	Eh

Report data

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