pefurazoate_CONF310_gas

Title:	pefurazoate_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211224
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_CONF310_gas
O	1.137197	-1.563807	1.347945
O	-3.656314	0.210655	-0.196688
O	-0.701172	-1.614434	2.625881
O	0.172498	1.294381	-2.112022
N	-0.269027	0.354847	-0.105513
N	1.624041	1.740372	-0.427353
N	3.653049	2.014387	0.396416
C	-0.186879	0.379207	1.350149
C	-1.374025	1.055262	2.028945
C	-1.366510	-0.393133	-0.723788
C	0.026802	-1.046332	1.862390
C	0.460822	1.121996	-0.953321
C	-1.572212	2.490656	1.566052
C	-2.601860	0.387019	-1.025937
C	1.466606	-2.927857	1.633626
C	0.801928	-3.872385	0.651045
C	-2.935405	1.265973	-2.003845
C	1.105986	-3.552258	-0.815538
C	2.014131	3.018411	-0.757270
C	2.673213	1.179510	0.255474
C	-4.279836	1.662109	-1.746020
C	-4.660617	0.987385	-0.637623
C	3.252269	3.167969	-0.220246
C	2.569520	-3.572196	-1.122616
C	3.274250	-2.528365	-1.539029
H	0.703033	0.948204	1.623695
H	-2.286549	0.476382	1.891602
H	-1.176947	1.042324	3.102986
H	-1.628497	-1.220391	-0.061403
H	-0.991452	-0.838664	-1.644828
H	-2.368479	2.965225	2.138162
H	-0.669493	3.088497	1.707636
H	-1.852151	2.551982	0.514334
H	1.195068	-3.178489	2.659978
H	2.551023	-2.973620	1.540675
H	-0.278527	-3.880235	0.813755
H	1.149663	-4.882422	0.888817
H	-2.297090	1.593116	-2.805833
H	0.687352	-2.580069	-1.084407
H	0.592268	-4.289693	-1.439244
H	1.383314	3.679669	-1.324666
H	2.661488	0.153853	0.588396
H	-4.879854	2.352738	-2.314454
H	-5.579153	0.953658	-0.075826
H	3.880641	4.043512	-0.244061
H	3.075761	-4.523384	-0.976594
H	4.333727	-2.601683	-1.742694
H	2.817696	-1.559792	-1.705307

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	1.432046
O1	C11	1.328688
O2	C14	1.353008
O2	C22	1.344008
O3	C11	1.198167
O4	C12	1.206414
N5	C10	1.464994
N5	C8	1.458182
N5	C12	1.356457
N6	C12	1.418489
N6	C19	1.376372
N6	C20	1.371707
N7	C23	1.368082
N7	C20	1.294976
C8	C11	1.529775
C8	C9	1.525493
C8	H26	1.091113
C9	C13	1.521152
C9	H28	1.092049
C9	H27	1.089342
C10	C14	1.491986
C10	H29	1.091672
C10	H30	1.089716
C13	H32	1.091953
C13	H33	1.090063
C13	H31	1.089296
C14	C17	1.356509
C15	C16	1.516376
C15	H34	1.090847
C15	H35	1.089355
C16	C18	1.531600
C16	H37	1.094363
C16	H36	1.092666
C17	C21	1.425094
C17	H38	1.075943
C18	C24	1.495535
C18	H40	1.093950
C18	H39	1.092106
C19	C23	1.357847
C19	H41	1.075700
C20	H42	1.078400
C21	C22	1.352328
C21	H43	1.077083
C22	H44	1.077247
C23	H45	1.077958
C24	C25	1.326509
C24	H46	1.087364
C25	H48	1.083616
C25	H47	1.081363

Total SCF energy

	Value	Units
Total Energy	-1164.99788962	Eh
Nuclear Repulsion	2362.13786739	Eh
Electronic Energy	-3527.13575701	Eh
One Electron Energy	-6280.34933818	Eh
Two Electron Energy	2753.21358117	Eh
Potential Energy	-2325.07082878	Eh
Kinetic Energy	1160.07293915	Eh
Virial Ratio	2.00424538
Dispersion correction	-0.029675633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53957	-1.40839	-0.86881
y	-8.64056	8.06306	-0.57750
z	1.92265	-1.74493	0.17773
μ [Debye]			2.68990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99788962	Eh
Final Single Point Energy	-1165.02756526
Nuclear Repulsion	2362.13786739	Eh
Dispersion correction	-0.029675633	Eh

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