pefurazoate_CONF825_gas

Title:	pefurazoate_CONF825_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435509
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_CONF825_gas
O	1.036692	-2.562793	-0.719818
O	-2.777457	2.210246	-0.078005
O	1.308208	-1.179983	1.024850
O	1.856367	0.626856	-1.395217
N	-0.126593	0.759679	-0.308922
N	1.188341	2.676842	-0.692286
N	0.802024	4.847571	-0.785264
C	-0.354861	-0.645432	-0.617208
C	-0.676890	-0.906428	-2.088878
C	-0.765815	1.257677	0.908581
C	0.779745	-1.475467	-0.013176
C	1.021201	1.281829	-0.822899
C	-1.847603	-0.068282	-2.582702
C	-2.243474	1.326670	0.790139
C	2.073184	-3.457887	-0.299736
C	1.486282	-4.775927	0.166692
C	-3.233500	0.629593	1.399130
C	0.638144	-4.707763	1.440159
C	2.416360	3.297443	-0.628507
C	0.253763	3.675968	-0.802470
C	-4.461375	1.122653	0.865037
C	-4.116490	2.077367	-0.027440
C	2.149153	4.627102	-0.667369
C	1.407706	-4.268727	2.646909
C	1.721101	-5.063255	3.662281
H	-1.253663	-0.925451	-0.053890
H	0.200592	-0.739334	-2.712401
H	-0.926878	-1.963358	-2.189764
H	-0.349078	2.229658	1.169265
H	-0.520849	0.590588	1.738599
H	-1.620886	0.996948	-2.579117
H	-2.102228	-0.343161	-3.605954
H	-2.739713	-0.218850	-1.971014
H	2.691649	-2.993806	0.468255
H	2.696534	-3.618599	-1.180165
H	2.322563	-5.460180	0.333783
H	0.891380	-5.208255	-0.642267
H	-3.104297	-0.139424	2.143608
H	0.211248	-5.697248	1.619740
H	-0.212348	-4.038038	1.279146
H	3.333190	2.739806	-0.556386
H	-0.798915	3.474557	-0.920290
H	-5.460570	0.807656	1.114395
H	-4.689976	2.723238	-0.671281
H	2.851515	5.443346	-0.618346
H	1.727324	-3.231547	2.669016
H	2.292266	-4.704156	4.507607
H	1.419747	-6.104388	3.689691

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	C11	1.321984
O1	C15	1.432473
O2	C22	1.346560
O2	C14	1.348895
O3	C11	1.201700
O4	C12	1.205836
N5	C10	1.462505
N5	C8	1.456531
N5	C12	1.361706
N6	C20	1.372527
N6	C12	1.411048
N6	C19	1.377405
N7	C20	1.293654
N7	C23	1.370132
C8	H26	1.097079
C8	C9	1.528932
C8	C11	1.530080
C9	H28	1.090767
C9	H27	1.089347
C9	C13	1.522143
C10	C14	1.484003
C10	H29	1.089207
C10	H30	1.092678
C13	H33	1.092105
C13	H32	1.089696
C13	H31	1.089095
C14	C17	1.355337
C15	H34	1.089807
C15	H35	1.090664
C15	C16	1.516324
C16	C18	1.531569
C16	H37	1.093266
C16	H36	1.093384
C17	C21	1.426899
C17	H38	1.078113
C18	C24	1.497072
C18	H40	1.094437
C18	H39	1.092506
C19	C23	1.356799
C19	H41	1.075517
C20	H42	1.078230
C21	C22	1.351643
C21	H43	1.076937
C22	H44	1.077296
C23	H45	1.077947
C24	C25	1.326828
C24	H46	1.085535
C25	H47	1.081553
C25	H48	1.084216

Total SCF energy

	Value	Units
Total Energy	-1165.00030658	Eh
Nuclear Repulsion	2289.00329994	Eh
Electronic Energy	-3454.00360652	Eh
One Electron Energy	-6134.48982485	Eh
Two Electron Energy	2680.48621833	Eh
Potential Energy	-2325.06867719	Eh
Kinetic Energy	1160.06837060	Eh
Virial Ratio	2.00425142
Dispersion correction	-0.026255570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.95580	1.83092	-1.12488
y	-24.84308	23.29284	-1.55024
z	2.86012	-2.66039	0.19973
μ [Debye]			4.89485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00030658	Eh
Final Single Point Energy	-1165.02656215
Nuclear Repulsion	2289.00329994	Eh
Dispersion correction	-0.026255570	Eh

Report data

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