pefurazoate_CONF740_gas

Title:	pefurazoate_CONF740_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211124
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_CONF740_gas
O	0.822333	-1.562052	0.139234
O	-3.813967	0.445460	0.056142
O	0.238900	-1.398067	2.293812
O	-0.434013	1.842353	-2.453313
N	-0.474253	0.653145	-0.529890
N	1.370492	2.017245	-1.090262
N	3.000132	3.503022	-1.035455
C	-0.081526	0.509499	0.860692
C	-1.112604	1.048169	1.854101
C	-1.678471	-0.038499	-0.990780
C	0.323042	-0.925644	1.195394
C	0.088124	1.507465	-1.418630
C	-1.422512	2.519421	1.626604
C	-2.947899	0.744344	-0.939930
C	1.302954	-2.899299	0.326611
C	2.717306	-2.924555	0.876087
C	-3.470850	1.724611	-1.717589
C	3.255488	-4.354109	0.974536
C	2.501730	1.344915	-0.674785
C	1.749241	3.310986	-1.310972
C	-4.736472	2.054701	-1.150744
C	-4.886498	1.245093	-0.078213
C	3.483718	2.283707	-0.648971
C	2.479150	-5.200819	1.933534
C	1.875770	-6.341852	1.629016
H	0.823434	1.102995	1.014914
H	-2.026309	0.453917	1.828758
H	-0.698418	0.912260	2.853473
H	-1.797348	-0.943222	-0.392712
H	-1.501685	-0.368167	-2.014160
H	-2.112368	2.881997	2.387562
H	-0.519784	3.130808	1.688815
H	-1.885186	2.705162	0.657469
H	1.273692	-3.347105	-0.667471
H	0.622193	-3.459832	0.969209
H	2.742097	-2.457347	1.863377
H	3.372466	-2.338443	0.226099
H	-3.004964	2.159449	-2.584569
H	4.298064	-4.302372	1.301664
H	3.266946	-4.822787	-0.013801
H	2.509668	0.285520	-0.488465
H	1.050964	4.054984	-1.660643
H	-5.438222	2.793179	-1.500466
H	-5.673580	1.123462	0.647215
H	4.519140	2.145337	-0.381742
H	2.414040	-4.825583	2.951643
H	1.331615	-6.911221	2.369895
H	1.910519	-6.756616	0.628579

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	1.433296
O1	C11	1.330331
O2	C14	1.353353
O2	C22	1.344540
O3	C11	1.198660
O4	C12	1.206377
N5	C10	1.463192
N5	C8	1.452097
N5	C12	1.354987
N6	C12	1.418509
N6	C19	1.379981
N6	C20	1.365990
N7	C23	1.367463
N7	C20	1.295189
C8	C9	1.529754
C8	C11	1.528181
C8	H26	1.093149
C9	C13	1.520651
C9	H28	1.090305
C9	H27	1.090245
C10	C14	1.492272
C10	H29	1.091027
C10	H30	1.089606
C13	H32	1.092054
C13	H33	1.089858
C13	H31	1.089229
C14	C17	1.356154
C15	C16	1.517548
C15	H35	1.091130
C15	H34	1.090681
C16	C18	1.530672
C16	H37	1.093273
C16	H36	1.092538
C17	C21	1.425508
C17	H38	1.076006
C18	C24	1.496428
C18	H39	1.093917
C18	H40	1.093892
C19	C23	1.358785
C19	H41	1.075684
C20	H42	1.078607
C21	C22	1.352145
C21	H43	1.077083
C22	H44	1.077283
C23	H45	1.078265
C24	C25	1.326181
C24	H46	1.087008
C25	H48	1.083564
C25	H47	1.081290

Total SCF energy

	Value	Units
Total Energy	-1164.99865218	Eh
Nuclear Repulsion	2279.47397301	Eh
Electronic Energy	-3444.47262519	Eh
One Electron Energy	-6114.93984870	Eh
Two Electron Energy	2670.46722351	Eh
Potential Energy	-2325.06658601	Eh
Kinetic Energy	1160.06793383	Eh
Virial Ratio	2.00425037
Dispersion correction	-0.026679176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96332	-5.46314	-0.49982
y	-16.10099	14.76160	-1.33939
z	10.73925	-10.26278	0.47647
μ [Debye]			3.83030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99865218	Eh
Final Single Point Energy	-1165.02533136
Nuclear Repulsion	2279.47397301	Eh
Dispersion correction	-0.026679176	Eh

Report data

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