pefurazoate_CONF218_gas

Title:	pefurazoate_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211258
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_CONF218_gas
O	-0.264290	-1.229739	0.805192
O	-3.028661	-0.706446	-0.450052
O	-0.992503	-0.832031	2.882561
O	-0.021969	2.440341	-1.746938
N	-0.522315	1.382240	0.186826
N	1.719561	1.663411	-0.520955
N	3.664589	0.663584	-0.220293
C	-0.187650	1.009075	1.550312
C	-0.773903	1.958091	2.597511
C	-1.940589	1.440905	-0.168922
C	-0.549294	-0.449011	1.837319
C	0.333737	1.861106	-0.749965
C	-0.407193	3.409677	2.330924
C	-2.391288	0.325993	-1.044517
C	-0.496332	-2.636329	0.947995
C	-0.214176	-3.307930	-0.377666
C	-2.309268	0.109052	-2.379506
C	1.227084	-3.191023	-0.879569
C	2.688742	2.554101	-0.926383
C	2.380693	0.531434	-0.121252
C	-2.935544	-1.149430	-2.618113
C	-3.354963	-1.590882	-1.410010
C	3.872200	1.925207	-0.710302
C	2.235599	-3.715043	0.093740
C	3.319070	-3.070174	0.507954
H	0.897225	1.074895	1.660058
H	-1.857409	1.845612	2.673216
H	-0.386043	1.649431	3.568819
H	-2.148282	2.392609	-0.656044
H	-2.522553	1.427314	0.752098
H	-0.745254	4.044593	3.148909
H	0.672683	3.541195	2.240639
H	-0.862317	3.790806	1.416322
H	-1.531723	-2.804726	1.250458
H	0.149235	-3.028093	1.738143
H	-0.897496	-2.921694	-1.137785
H	-0.465637	-4.365585	-0.249978
H	-1.855243	0.767306	-3.100918
H	1.458664	-2.159023	-1.149938
H	1.298514	-3.763099	-1.810197
H	2.444153	3.525485	-1.317874
H	1.864243	-0.359445	0.195508
H	-3.064862	-1.649215	-3.563539
H	-3.887968	-2.472354	-1.094005
H	4.865049	2.307708	-0.882599
H	2.048203	-4.717425	0.473042
H	4.007787	-3.526912	1.206072
H	3.579662	-2.076996	0.160096

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	1.432736
O1	C11	1.325160
O2	C14	1.351134
O2	C22	1.345444
O3	C11	1.198194
O4	C12	1.206646
N5	C10	1.463386
N5	C8	1.452703
N5	C12	1.356361
N6	C12	1.418463
N6	C19	1.377321
N6	C20	1.370485
N7	C23	1.369271
N7	C20	1.294474
C8	C9	1.530016
C8	C11	1.529436
C8	H26	1.092397
C9	C13	1.520739
C9	H27	1.091956
C9	H28	1.090480
C10	C14	1.487557
C10	H30	1.089562
C10	H29	1.089112
C13	H32	1.091595
C13	H33	1.090364
C13	H31	1.089267
C14	C17	1.354986
C15	C16	1.512626
C15	H35	1.092964
C15	H34	1.091731
C16	C18	1.530622
C16	H37	1.094610
C16	H36	1.092651
C17	C21	1.425809
C17	H38	1.076974
C18	C24	1.496339
C18	H40	1.094734
C18	H39	1.091674
C19	C23	1.357487
C19	H41	1.075489
C20	H42	1.077369
C21	C22	1.352888
C21	H43	1.077190
C22	H44	1.077472
C23	H45	1.077842
C24	C25	1.327154
C24	H46	1.088006
C25	H48	1.084120
C25	H47	1.081808

Total SCF energy

	Value	Units
Total Energy	-1164.99890106	Eh
Nuclear Repulsion	2395.05733256	Eh
Electronic Energy	-3560.05623362	Eh
One Electron Energy	-6346.29753830	Eh
Two Electron Energy	2786.24130468	Eh
Potential Energy	-2325.07814536	Eh
Kinetic Energy	1160.07924430	Eh
Virial Ratio	2.00424079
Dispersion correction	-0.029807022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31796	-3.24445	-0.92649
y	-6.45471	6.33289	-0.12182
z	4.98583	-4.93924	0.04659
μ [Debye]			2.37816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99890106	Eh
Final Single Point Energy	-1165.02870808
Nuclear Repulsion	2395.05733256	Eh
Dispersion correction	-0.029807022	Eh

Report data

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