pefurazoate_CONF890_gas

Title:	pefurazoate_CONF890_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435505
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_CONF890_gas
O	0.204310	-1.038714	0.205875
O	-2.093878	0.055496	-1.974977
O	-0.721168	-0.829191	2.234625
O	-0.520867	3.348997	-1.611745
N	-0.524784	1.679739	-0.065129
N	1.471133	2.415579	-1.078113
N	3.525138	3.108453	-1.487838
C	0.129187	1.135108	1.117844
C	-0.195525	1.915030	2.392123
C	-1.980123	1.589291	-0.105943
C	-0.195457	-0.351574	1.268847
C	0.066783	2.531365	-0.951328
C	0.129524	3.395675	2.266102
C	-2.452132	0.312931	-0.702916
C	-0.068243	-2.443304	0.168991
C	0.971485	-3.255295	0.918034
C	-3.217153	-0.697523	-0.223312
C	0.686709	-4.752445	0.786742
C	2.256453	1.283666	-1.167281
C	2.298965	3.480355	-1.303785
C	-3.336129	-1.644489	-1.284586
C	-2.628513	-1.130722	-2.316447
C	3.510351	1.741817	-1.417356
C	1.726559	-5.583863	1.466796
C	1.501631	-6.393518	2.492019
H	1.208903	1.202386	0.970893
H	-1.237754	1.777619	2.685925
H	0.391300	1.476528	3.201579
H	-2.364928	2.442446	-0.663935
H	-2.387435	1.668002	0.903094
H	-0.522635	3.903805	1.555490
H	0.007219	3.895135	3.226430
H	1.160273	3.557273	1.944599
H	-0.066999	-2.697673	-0.891243
H	-1.070536	-2.636082	0.555339
H	0.975999	-2.982326	1.974621
H	1.966607	-3.031708	0.522624
H	-3.636022	-0.765252	0.767229
H	0.647569	-5.020822	-0.275008
H	-0.298679	-4.980602	1.201738
H	1.851593	0.290597	-1.085942
H	1.931920	4.494355	-1.306778
H	-3.875369	-2.576925	-1.275984
H	-2.432248	-1.477692	-3.317372
H	4.406447	1.159699	-1.561325
H	2.738141	-5.489378	1.081830
H	2.297499	-6.964252	2.950035
H	0.511588	-6.518634	2.913046

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	1.431265
O1	C11	1.327360
O2	C14	1.346387
O2	C22	1.345195
O3	C11	1.198840
O4	C12	1.204162
N5	C8	1.457301
N5	C10	1.458718
N5	C12	1.364026
N6	C19	1.380545
N6	C20	1.367473
N6	C12	1.414807
N7	C23	1.368532
N7	C20	1.294483
C8	H26	1.091745
C8	C9	1.528890
C8	C11	1.529189
C9	H27	1.091532
C9	C13	1.521134
C9	H28	1.091726
C10	H29	1.089635
C10	C14	1.486023
C10	H30	1.090988
C13	H33	1.091752
C13	H31	1.090173
C13	H32	1.089334
C14	C17	1.355099
C15	H35	1.091338
C15	H34	1.090322
C15	C16	1.517046
C16	C18	1.529638
C16	H37	1.093896
C16	H36	1.091288
C17	C21	1.427306
C17	H38	1.077595
C18	H39	1.095843
C18	C24	1.494997
C18	H40	1.093283
C19	H41	1.075506
C19	C23	1.358197
C20	H42	1.078391
C21	C22	1.352558
C21	H43	1.077168
C22	H44	1.077385
C23	H45	1.078228
C24	H46	1.086473
C24	C25	1.325600
C25	H47	1.081167
C25	H48	1.083099

Total SCF energy

	Value	Units
Total Energy	-1164.99752293	Eh
Nuclear Repulsion	2315.67157272	Eh
Electronic Energy	-3480.66909565	Eh
One Electron Energy	-6187.21480740	Eh
Two Electron Energy	2706.54571175	Eh
Potential Energy	-2325.08230573	Eh
Kinetic Energy	1160.08478280	Eh
Virial Ratio	2.00423481
Dispersion correction	-0.027298414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.71901	-2.52241	-0.80340
y	-17.99146	16.45453	-1.53693
z	14.93205	-14.20698	0.72508
μ [Debye]			4.77786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99752293	Eh
Final Single Point Energy	-1165.02482134
Nuclear Repulsion	2315.67157272	Eh
Dispersion correction	-0.027298414	Eh

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