pefurazoate_CONF51_gas

Title:	pefurazoate_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211166
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_CONF51_gas
O	0.623440	-0.682159	0.650449
O	-3.166015	-0.061048	0.441652
O	-0.752357	-0.597031	2.414279
O	0.414650	1.035017	-2.188932
N	-0.371655	1.729549	-0.161527
N	1.907940	1.865157	-0.701347
N	4.109921	1.789410	-0.626120
C	-0.137543	1.448818	1.257998
C	-1.078283	2.207162	2.184945
C	-1.742064	1.574370	-0.649505
C	-0.157966	-0.060471	1.523769
C	0.604250	1.486357	-1.088985
C	-0.997780	3.715151	2.001718
C	-2.294899	0.193410	-0.560532
C	0.625519	-2.112017	0.640190
C	1.457304	-2.553556	-0.545304
C	-2.089657	-0.935467	-1.283896
C	1.433753	-4.073451	-0.721433
C	2.314257	2.979647	0.002327
C	3.043247	1.199186	-1.063099
C	-2.881785	-1.951191	-0.674513
C	-3.507659	-1.357464	0.368163
C	3.670565	2.907373	0.030138
C	0.089108	-4.589177	-1.127032
C	-0.638931	-5.458928	-0.439582
H	0.878023	1.774380	1.497621
H	-2.105190	1.855681	2.077567
H	-0.796785	1.951227	3.207002
H	-1.762170	1.910146	-1.683908
H	-2.381453	2.258072	-0.090410
H	0.009431	4.086569	2.198950
H	-1.271732	4.029034	0.993743
H	-1.668635	4.221282	2.694805
H	-0.400811	-2.476587	0.562671
H	1.045433	-2.490752	1.576562
H	2.489582	-2.218835	-0.414995
H	1.081578	-2.071476	-1.452863
H	-1.444061	-1.024166	-2.141559
H	1.762658	-4.566818	0.197608
H	2.164082	-4.340385	-1.490572
H	1.621239	3.720160	0.362372
H	3.006112	0.282668	-1.630183
H	-2.963301	-2.984296	-0.968157
H	-4.195164	-1.718836	1.114275
H	4.358709	3.605679	0.479168
H	-0.301733	-4.200788	-2.064523
H	-1.603413	-5.798013	-0.792879
H	-0.294679	-5.874554	0.499684

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	1.429896
O1	C11	1.326567
O2	C14	1.352022
O2	C22	1.342690
O3	C11	1.197583
O4	C12	1.203968
N5	C8	1.465834
N5	C10	1.462950
N5	C12	1.368105
N6	C12	1.411864
N6	C19	1.379253
N6	C20	1.365029
N7	C23	1.368777
N7	C20	1.295032
C8	C11	1.532646
C8	C9	1.522927
C8	H26	1.093062
C9	C13	1.521211
C9	H27	1.090691
C9	H28	1.090571
C10	C14	1.490166
C10	H30	1.090346
C10	H29	1.087722
C13	H31	1.091479
C13	H32	1.090681
C13	H33	1.089305
C14	C17	1.356371
C15	C16	1.514008
C15	H35	1.093874
C15	H34	1.091913
C16	C18	1.530247
C16	H37	1.094182
C16	H36	1.092985
C17	C21	1.424960
C17	H38	1.077148
C18	C24	1.496180
C18	H39	1.093721
C18	H40	1.093713
C19	C23	1.358517
C19	H41	1.076228
C20	H42	1.078410
C21	C22	1.353293
C21	H43	1.077115
C22	H44	1.077003
C23	H45	1.078333
C24	C25	1.326309
C24	H46	1.087425
C25	H48	1.083271
C25	H47	1.081676

Total SCF energy

	Value	Units
Total Energy	-1164.99721803	Eh
Nuclear Repulsion	2398.46000945	Eh
Electronic Energy	-3563.45722748	Eh
One Electron Energy	-6353.21316324	Eh
Two Electron Energy	2789.75593576	Eh
Potential Energy	-2325.08375013	Eh
Kinetic Energy	1160.08653211	Eh
Virial Ratio	2.00423303
Dispersion correction	-0.030679719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78306	1.82314	-0.95993
y	-9.15698	9.13518	-0.02180
z	4.24671	-3.77287	0.47384
μ [Debye]			2.72158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99721803	Eh
Final Single Point Energy	-1165.02789775
Nuclear Repulsion	2398.46000945	Eh
Dispersion correction	-0.030679719	Eh

Report data

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