pefurazoate_CONF642_gas

Title:	pefurazoate_CONF642_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211138
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_CONF642_gas
O	0.714581	-2.048948	-0.788649
O	-2.082246	1.976265	1.381149
O	-0.326941	-2.288454	-2.754206
O	1.347614	0.552215	-2.128503
N	-0.198675	0.448850	-0.475673
N	1.551536	2.024029	-0.415536
N	1.875260	3.957687	0.598086
C	-0.975342	-0.484272	-1.283739
C	-1.706879	0.178513	-2.448406
C	-0.338333	0.323897	0.975785
C	-0.153403	-1.690414	-1.732486
C	0.914765	0.951776	-1.076063
C	-2.630918	1.299633	-1.998804
C	-1.692191	0.687711	1.460618
C	1.584274	-3.148229	-1.059429
C	2.316966	-3.504221	0.216620
C	-2.691878	-0.059241	1.989934
C	1.489111	-4.244876	1.273463
C	2.891617	2.316374	-0.544461
C	0.991584	3.070381	0.274429
C	-3.770889	0.836716	2.251332
C	-3.339134	2.055296	1.857563
C	3.066287	3.495828	0.102500
C	0.331605	-3.481099	1.839369
C	0.289696	-2.984170	3.069287
H	-1.747734	-0.879306	-0.612565
H	-0.992226	0.543081	-3.186004
H	-2.287557	-0.595811	-2.950906
H	0.424758	0.924640	1.468747
H	-0.141417	-0.709763	1.272697
H	-2.083627	2.126380	-1.547623
H	-3.179759	1.700052	-2.850643
H	-3.366079	0.951708	-1.270053
H	2.289724	-2.854063	-1.840263
H	1.015471	-4.002132	-1.437351
H	2.758811	-2.603030	0.649417
H	3.153856	-4.148951	-0.064781
H	-2.663615	-1.121496	2.172612
H	2.157457	-4.532427	2.088547
H	1.121326	-5.178678	0.835445
H	3.568730	1.668226	-1.071535
H	-0.065567	3.130783	0.477422
H	-4.733189	0.602413	2.673972
H	-3.793588	3.031852	1.859188
H	3.983806	4.045122	0.237846
H	-0.530322	-3.348562	1.193320
H	-0.574321	-2.449323	3.441835
H	1.116881	-3.100119	3.759348

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	1.427623
O1	C11	1.331455
O2	C14	1.348640
O2	C22	1.346471
O3	C11	1.196528
O4	C12	1.206083
N5	C10	1.463505
N5	C8	1.458389
N5	C12	1.361305
N6	C12	1.411205
N6	C19	1.377644
N6	C20	1.372753
N7	C23	1.370206
N7	C20	1.293425
C8	C11	1.527002
C8	C9	1.526722
C8	H26	1.096866
C9	C13	1.520822
C9	H28	1.090537
C9	H27	1.089812
C10	C14	1.483359
C10	H30	1.093337
C10	H29	1.089133
C13	H33	1.092058
C13	H32	1.089583
C13	H31	1.089313
C14	C17	1.355539
C15	C16	1.513892
C15	H35	1.093395
C15	H34	1.092655
C16	C18	1.533242
C16	H37	1.093274
C16	H36	1.093017
C17	C21	1.426651
C17	H38	1.078219
C18	C24	1.497807
C18	H40	1.095040
C18	H39	1.092581
C19	C23	1.356532
C19	H41	1.075353
C20	H42	1.078157
C21	C22	1.351445
C21	H43	1.076821
C22	H44	1.077122
C23	H45	1.077907
C24	C25	1.327175
C24	H46	1.085294
C25	H48	1.083450
C25	H47	1.082303

Total SCF energy

	Value	Units
Total Energy	-1164.99912344	Eh
Nuclear Repulsion	2353.34974019	Eh
Electronic Energy	-3518.34886363	Eh
One Electron Energy	-6262.85893964	Eh
Two Electron Energy	2744.51007602	Eh
Potential Energy	-2325.07919312	Eh
Kinetic Energy	1160.08006968	Eh
Virial Ratio	2.00424027
Dispersion correction	-0.028477081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89356	3.31813	-0.57543
y	-15.22461	14.05114	-1.17347
z	5.24060	-4.00681	1.23378
μ [Debye]			4.56844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99912344	Eh
Final Single Point Energy	-1165.02760052
Nuclear Repulsion	2353.34974019	Eh
Dispersion correction	-0.028477081	Eh

Report data

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