pefurazoate_CONF68_gas

Title:	pefurazoate_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211131
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_CONF68_gas
O	0.076612	-1.029187	0.188384
O	-3.652461	0.399970	0.045646
O	-1.483920	-0.924998	1.789787
O	0.147191	1.232996	-2.408098
N	-0.503524	1.661024	-0.263438
N	1.765139	1.507339	-0.848344
N	3.928353	1.083770	-0.913753
C	-0.333981	1.096901	1.079082
C	-1.095136	1.876076	2.145356
C	-1.876926	1.863049	-0.723081
C	-0.679775	-0.396594	1.075999
C	0.414321	1.430963	-1.250282
C	-0.580296	1.594543	3.550667
C	-2.681466	0.617263	-0.868449
C	-0.144116	-2.430229	-0.004418
C	0.904635	-2.933681	-0.970571
C	-2.643193	-0.413330	-1.749832
C	2.340031	-2.829702	-0.445731
C	2.355592	2.336071	0.083351
C	2.774953	0.791178	-1.424741
C	-3.655821	-1.327236	-1.337818
C	-4.228507	-0.777329	-0.241662
C	3.682881	2.054220	0.020137
C	2.552053	-3.612446	0.810323
C	2.901078	-3.090726	1.978768
H	0.727299	1.151405	1.330733
H	-0.975914	2.940947	1.927626
H	-2.162437	1.656035	2.099023
H	-1.831656	2.388946	-1.674587
H	-2.373041	2.533175	-0.020889
H	0.481126	1.832504	3.642440
H	-1.114679	2.203044	4.279248
H	-0.719769	0.552605	3.831317
H	-1.150481	-2.579874	-0.402175
H	-0.079060	-2.948947	0.954494
H	0.817865	-2.397255	-1.919473
H	0.668916	-3.979469	-1.189223
H	-1.970970	-0.501696	-2.586789
H	2.611891	-1.785364	-0.280936
H	3.015605	-3.201696	-1.221853
H	1.798052	3.061510	0.650402
H	2.584699	0.068005	-2.201830
H	-3.923709	-2.262912	-1.799519
H	-5.024375	-1.097760	0.409347
H	4.480450	2.505056	0.588760
H	2.392730	-4.685832	0.740059
H	3.041050	-3.704887	2.857894
H	3.073001	-2.027515	2.095317

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	1.431367
O1	C11	1.326709
O2	C14	1.351154
O2	C22	1.341793
O3	C11	1.198062
O4	C12	1.204611
N5	C8	1.466063
N5	C10	1.462299
N5	C12	1.367197
N6	C12	1.411417
N6	C19	1.379669
N6	C20	1.365593
N7	C23	1.369007
N7	C20	1.295010
C8	C11	1.533007
C8	C9	1.524274
C8	H26	1.092069
C9	C13	1.522899
C9	H27	1.093421
C9	H28	1.090732
C10	C14	1.490100
C10	H30	1.090079
C10	H29	1.088109
C13	H31	1.091634
C13	H32	1.089343
C13	H33	1.088050
C14	C17	1.356622
C15	C16	1.512215
C15	H34	1.092417
C15	H35	1.092160
C16	C18	1.531872
C16	H37	1.094095
C16	H36	1.093479
C17	C21	1.424919
C17	H38	1.077121
C18	C24	1.495096
C18	H40	1.094141
C18	H39	1.091653
C19	C23	1.358356
C19	H41	1.076410
C20	H42	1.078445
C21	C22	1.353486
C21	H43	1.077229
C22	H44	1.076984
C23	H45	1.078286
C24	C25	1.326376
C24	H46	1.087418
C25	H48	1.083309
C25	H47	1.081503

Total SCF energy

	Value	Units
Total Energy	-1164.99765490	Eh
Nuclear Repulsion	2410.85917369	Eh
Electronic Energy	-3575.85682859	Eh
One Electron Energy	-6378.19234241	Eh
Two Electron Energy	2802.33551382	Eh
Potential Energy	-2325.08310133	Eh
Kinetic Energy	1160.08544643	Eh
Virial Ratio	2.00423435
Dispersion correction	-0.030163068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.14176	-5.02964	-0.88788
y	-9.26218	9.26625	0.00407
z	11.44229	-10.85512	0.58717
μ [Debye]			2.70569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9976549	Eh
Final Single Point Energy	-1165.02781797
Nuclear Repulsion	2410.85917369	Eh
Dispersion correction	-0.030163068	Eh

Report data

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