pefurazoate_CONF210_gas

Title:	pefurazoate_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211263
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_CONF210_gas
O	0.218709	-0.695999	0.800786
O	-3.441183	0.108415	0.059919
O	-1.348532	-0.434232	2.377614
O	0.493181	0.847837	-2.112703
N	-0.496364	1.717048	-0.247148
N	1.834741	1.704425	-0.497000
N	3.465340	2.907054	0.375973
C	-0.471263	1.504401	1.203086
C	-1.474159	2.367857	1.956637
C	-1.798629	1.612745	-0.904746
C	-0.622209	0.016734	1.538935
C	0.572190	1.360113	-1.026254
C	-1.267484	3.856197	1.719722
C	-2.442595	0.270455	-0.837442
C	0.168663	-2.119843	0.894806
C	1.107631	-2.676246	-0.153515
C	-2.231706	-0.894130	-1.499938
C	1.085739	-4.204427	-0.172303
C	2.995591	0.999264	-0.708359
C	2.191863	2.856349	0.152650
C	-3.160579	-1.832992	-0.964108
C	-3.862341	-1.163410	-0.019772
C	3.978495	1.749475	-0.146879
C	1.968486	-4.760182	-1.243497
C	3.030148	-5.526313	-1.035045
H	0.522680	1.779341	1.564604
H	-2.498273	2.074225	1.722662
H	-1.351912	2.149294	3.018058
H	-1.664780	1.900181	-1.945426
H	-2.461785	2.356025	-0.461400
H	-0.273468	4.176435	2.037095
H	-1.382438	4.133178	0.670943
H	-1.989764	4.437900	2.291108
H	-0.855821	-2.460265	0.724509
H	0.462892	-2.436370	1.899420
H	2.126804	-2.330766	0.038688
H	0.821610	-2.287286	-1.135153
H	-1.498121	-1.053998	-2.272081
H	0.057943	-4.546627	-0.337063
H	1.391242	-4.597712	0.801153
H	3.002653	0.051178	-1.216259
H	1.472832	3.624161	0.394465
H	-3.291854	-2.863584	-1.249160
H	-4.659075	-1.451110	0.645361
H	5.030917	1.523526	-0.090089
H	1.707587	-4.488111	-2.262763
H	3.636649	-5.890519	-1.852884
H	3.332475	-5.823293	-0.038056

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	1.427822
O1	C11	1.326648
O2	C14	1.352291
O2	C22	1.342112
O3	C11	1.197622
O4	C12	1.203761
N5	C8	1.465956
N5	C10	1.462603
N5	C12	1.369750
N6	C12	1.411629
N6	C19	1.374590
N6	C20	1.369858
N7	C23	1.369924
N7	C20	1.293904
C8	C11	1.532557
C8	C9	1.522891
C8	H26	1.092799
C9	C13	1.521183
C9	H27	1.090767
C9	H28	1.090563
C10	C14	1.490290
C10	H30	1.090320
C10	H29	1.087911
C13	H31	1.091488
C13	H32	1.090812
C13	H33	1.089288
C14	C17	1.356331
C15	C16	1.513348
C15	H35	1.093622
C15	H34	1.092912
C16	C18	1.528453
C16	H37	1.093943
C16	H36	1.093166
C17	C21	1.425265
C17	H38	1.076991
C18	C24	1.495180
C18	H39	1.095724
C18	H40	1.093445
C19	C23	1.358005
C19	H41	1.075583
C20	H42	1.079359
C21	C22	1.353728
C21	H43	1.077315
C22	H44	1.077014
C23	H45	1.077901
C24	C25	1.325721
C24	H46	1.086736
C25	H48	1.083322
C25	H47	1.081365

Total SCF energy

	Value	Units
Total Energy	-1164.99722572	Eh
Nuclear Repulsion	2367.51124464	Eh
Electronic Energy	-3532.50847037	Eh
One Electron Energy	-6291.14625482	Eh
Two Electron Energy	2758.63778445	Eh
Potential Energy	-2325.08028141	Eh
Kinetic Energy	1160.08305569	Eh
Virial Ratio	2.00423605
Dispersion correction	-0.029052253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.44687	-2.32997	-0.88310
y	-10.91376	10.27025	-0.64351
z	2.72638	-2.66074	0.06564
μ [Debye]			2.78240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99722572	Eh
Final Single Point Energy	-1165.02627797
Nuclear Repulsion	2367.51124464	Eh
Dispersion correction	-0.029052253	Eh

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