pefurazoate_CONF589_gas

Title:	pefurazoate_CONF589_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211153
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_CONF589_gas
O	0.182841	-0.901711	1.069494
O	-1.576766	-0.363630	-1.834849
O	-1.222832	-0.349082	2.718502
O	-0.248333	2.971106	-1.761879
N	-0.533073	1.648965	0.067726
N	1.609944	2.317979	-0.640496
N	3.669573	1.557070	-0.423794
C	-0.140065	1.400411	1.449921
C	-0.744546	2.402467	2.432908
C	-1.939683	1.437596	-0.256157
C	-0.474676	-0.041437	1.833604
C	0.208664	2.351175	-0.836780
C	-0.414784	3.842959	2.071730
C	-2.214573	0.054029	-0.724911
C	-0.092111	-2.295135	1.244627
C	0.659015	-3.057810	0.176258
C	-3.032534	-0.923943	-0.265124
C	0.311229	-4.545612	0.219169
C	2.449486	3.372336	-0.920483
C	2.415118	1.242633	-0.365065
C	-2.882245	-2.023613	-1.163359
C	-1.982804	-1.620602	-2.090019
C	3.705846	2.884403	-0.758091
C	1.002586	-5.313906	-0.860799
C	1.860448	-6.304795	-0.662517
H	0.944336	1.499026	1.519865
H	-1.824456	2.269578	2.519029
H	-0.346297	2.169791	3.422447
H	-2.237962	2.166253	-1.009771
H	-2.554970	1.628828	0.623924
H	0.660605	3.996417	1.963690
H	-0.889909	4.154874	1.141305
H	-0.762879	4.519598	2.851215
H	-1.167642	-2.464850	1.155413
H	0.214436	-2.608926	2.246352
H	1.737013	-2.928307	0.300858
H	0.398804	-2.651062	-0.804553
H	-3.656953	-0.872728	0.611649
H	-0.773001	-4.657010	0.104367
H	0.566019	-4.967153	1.195437
H	2.075420	4.341702	-1.198459
H	2.015348	0.261448	-0.162960
H	-3.379838	-2.978205	-1.122953
H	-1.560932	-2.096692	-2.959689
H	4.639018	3.412976	-0.866172
H	0.777285	-5.007813	-1.878943
H	2.335809	-6.817925	-1.487062
H	2.119921	-6.643574	0.333136

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	1.431049
O1	C11	1.325241
O2	C14	1.346551
O2	C22	1.345346
O3	C11	1.198928
O4	C12	1.203731
N5	C10	1.458811
N5	C8	1.458320
N5	C12	1.364333
N6	C12	1.415350
N6	C19	1.376551
N6	C20	1.371327
N7	C23	1.369264
N7	C20	1.294595
C8	C11	1.529086
C8	C9	1.528325
C8	H26	1.091120
C9	C13	1.521253
C9	H28	1.091754
C9	H27	1.091459
C10	C14	1.486456
C10	H30	1.090729
C10	H29	1.089883
C13	H31	1.091643
C13	H32	1.090287
C13	H33	1.089315
C14	C17	1.355320
C15	C16	1.512374
C15	H35	1.093567
C15	H34	1.092488
C16	C18	1.528513
C16	H37	1.093226
C16	H36	1.092875
C17	C21	1.427826
C17	H38	1.077614
C18	C24	1.494852
C18	H39	1.095967
C18	H40	1.093487
C19	C23	1.357531
C19	H41	1.075577
C20	H42	1.078604
C21	C22	1.352816
C21	H43	1.077255
C22	H44	1.077480
C23	H45	1.077906
C24	C25	1.325558
C24	H46	1.086771
C25	H48	1.083246
C25	H47	1.081270

Total SCF energy

	Value	Units
Total Energy	-1164.99825574	Eh
Nuclear Repulsion	2339.71025064	Eh
Electronic Energy	-3504.70850638	Eh
One Electron Energy	-6235.30674229	Eh
Two Electron Energy	2730.59823590	Eh
Potential Energy	-2325.08003188	Eh
Kinetic Energy	1160.08177614	Eh
Virial Ratio	2.00423805
Dispersion correction	-0.028375459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91433	-0.01503	-0.92937
y	-13.27485	12.75203	-0.52283
z	7.72107	-7.13172	0.58934
μ [Debye]			3.09682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99825574	Eh
Final Single Point Energy	-1165.0266312
Nuclear Repulsion	2339.71025064	Eh
Dispersion correction	-0.028375459	Eh

Report data

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