pefurazoate_CONF186_gas

Title:	pefurazoate_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211275
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_CONF186_gas
O	-0.045244	-1.047851	0.647093
O	-3.649287	0.315496	0.009716
O	-1.670487	-0.833460	2.171637
O	0.382455	0.917279	-2.054767
N	-0.500963	1.573643	-0.055698
N	1.819140	1.324528	-0.354689
N	3.963237	0.863641	-0.127239
C	-0.508275	1.135420	1.343498
C	-1.401671	1.987530	2.234711
C	-1.804333	1.723365	-0.702517
C	-0.846330	-0.355803	1.445746
C	0.522100	1.230413	-0.900165
C	-1.008741	3.456949	2.232065
C	-2.597463	0.467594	-0.825834
C	-0.250894	-2.456999	0.513507
C	0.792410	-2.964699	-0.457125
C	-2.484917	-0.624846	-1.622265
C	2.209424	-2.896083	0.095020
C	2.323923	2.241132	0.544548
C	2.867971	0.533732	-0.734318
C	-3.537073	-1.507089	-1.240369
C	-4.204000	-0.879862	-0.243359
C	3.641490	1.934734	0.662793
C	3.297238	-3.207758	-0.883251
C	3.148006	-3.543865	-2.158651
H	0.511227	1.228799	1.726142
H	-2.452574	1.864753	1.969778
H	-1.317228	1.591979	3.247752
H	-1.633765	2.148091	-1.689561
H	-2.380004	2.462399	-0.144097
H	0.012224	3.597076	2.592201
H	-1.070671	3.904671	1.239499
H	-1.661915	4.029229	2.889732
H	-1.261199	-2.635281	0.138679
H	-0.164037	-2.941389	1.489955
H	0.712318	-2.390825	-1.385056
H	0.545058	-3.998508	-0.713084
H	-1.737836	-0.774255	-2.383530
H	2.300619	-3.579880	0.947105
H	2.407619	-1.902930	0.509930
H	1.726566	3.033374	0.961047
H	2.751428	-0.271157	-1.444151
H	-3.767345	-2.473665	-1.656616
H	-5.057958	-1.152690	0.353458
H	4.382269	2.433495	1.266757
H	4.303932	-3.131184	-0.484376
H	4.005638	-3.740441	-2.786932
H	2.179151	-3.638261	-2.631679

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	1.430327
O1	C11	1.326090
O2	C14	1.351892
O2	C22	1.341877
O3	C11	1.197626
O4	C12	1.204433
N5	C8	1.466234
N5	C10	1.462725
N5	C12	1.370252
N6	C12	1.410218
N6	C19	1.379709
N6	C20	1.367305
N7	C23	1.369274
N7	C20	1.294987
C8	C11	1.532476
C8	C9	1.522665
C8	H26	1.092941
C9	C13	1.521050
C9	H28	1.090799
C9	H27	1.090716
C10	C14	1.490377
C10	H30	1.090597
C10	H29	1.087999
C13	H31	1.091652
C13	H32	1.090632
C13	H33	1.089342
C14	C17	1.356611
C15	C16	1.512736
C15	H35	1.093448
C15	H34	1.092244
C16	C18	1.522334
C16	H36	1.093984
C16	H37	1.093371
C17	C21	1.425212
C17	H38	1.077023
C18	C24	1.495826
C18	H39	1.096332
C18	H40	1.094433
C19	C23	1.357882
C19	H41	1.076083
C20	H42	1.079487
C21	C22	1.353600
C21	H43	1.077291
C22	H44	1.076973
C23	H45	1.078095
C24	C25	1.327360
C24	H46	1.085540
C25	H48	1.082287
C25	H47	1.081162

Total SCF energy

	Value	Units
Total Energy	-1164.99774756	Eh
Nuclear Repulsion	2412.48237013	Eh
Electronic Energy	-3577.48011769	Eh
One Electron Energy	-6381.31978970	Eh
Two Electron Energy	2803.83967201	Eh
Potential Energy	-2325.07814648	Eh
Kinetic Energy	1160.08039892	Eh
Virial Ratio	2.00423880
Dispersion correction	-0.030839998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.11234	-4.11062	-0.99827
y	-5.38040	5.56080	0.18040
z	3.73990	-3.15566	0.58424
μ [Debye]			2.97556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99774756	Eh
Final Single Point Energy	-1165.02858756
Nuclear Repulsion	2412.48237013	Eh
Dispersion correction	-0.030839998	Eh

Report data

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