pentoxazone_CONF44_gas

Title:	pentoxazone_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362916
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClFNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
pentoxazone_CONF44_gas
Cl	3.631714	-2.537694	-0.585556
F	-1.388355	-2.675957	-0.540553
O	3.128157	0.378313	-0.513953
O	-3.420197	1.182719	-1.132009
O	-2.371608	-0.683161	1.606499
O	-1.657178	1.101652	-2.518873
N	-1.664026	0.040346	-0.462066
C	3.807859	0.591933	0.733809
C	3.054750	1.578340	1.616004
C	5.080738	1.347667	0.397531
C	3.283998	2.937150	0.940875
C	4.623182	2.799364	0.178349
C	2.017285	-0.380818	-0.485023
C	0.761506	0.209777	-0.466725
C	-0.391177	-0.557455	-0.485550
C	2.092179	-1.774682	-0.515616
C	-0.282415	-1.937661	-0.512127
C	0.949151	-2.556759	-0.526375
C	-2.568569	-0.086653	0.585275
C	-3.737964	0.679795	0.113955
C	-2.180541	0.805680	-1.495700
C	-4.919322	0.908701	0.689263
C	-5.977253	1.724477	0.017243
C	-5.277834	0.369506	2.036776
H	3.994629	-0.368079	1.224991
H	3.515025	1.558498	2.607460
H	2.002449	1.327199	1.761434
H	5.603279	0.918612	-0.457507
H	5.754497	1.280745	1.254769
H	3.301937	3.748398	1.668460
H	2.473099	3.163021	0.246870
H	4.482775	3.000518	-0.883407
H	5.370919	3.508269	0.534344
H	0.689481	1.289400	-0.461142
H	1.014741	-3.635180	-0.559344
H	-6.874407	1.118392	-0.126601
H	-6.267094	2.558999	0.659217
H	-5.678129	2.123516	-0.947673
H	-6.187053	-0.230797	1.960834
H	-4.501947	-0.237964	2.489116
H	-5.507566	1.195829	2.713195

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.719665
F2	C17	1.330035
O3	C13	1.345791
O3	C8	1.436850
O4	C21	1.345800
O4	C20	1.380701
O5	C19	1.198964
O6	C21	1.186757
N7	C21	1.385974
N7	C19	1.389694
N7	C15	1.406436
C8	H25	1.094425
C8	C9	1.522642
C8	C10	1.518037
C9	H27	1.091586
C9	C11	1.534509
C9	H26	1.093267
C10	C12	1.537798
C10	H28	1.090058
C10	H29	1.092377
C11	H30	1.089874
C11	C12	1.547205
C11	H31	1.090971
C12	H33	1.090133
C12	H32	1.089726
C13	C14	1.387847
C13	C16	1.396210
C14	C15	1.384802
C14	H34	1.082037
C15	C17	1.384740
C16	C18	1.385017
C17	C18	1.378492
C18	H35	1.080917
C19	C20	1.475490
C20	C22	1.333786
C22	C23	1.495433
C22	C24	1.495009
C23	H36	1.092207
C23	H37	1.092046
C23	H38	1.086172
C24	H40	1.084266
C24	H39	1.092158
C24	H41	1.092305

Total SCF energy

	Value	Units
Total Energy	-1573.88290240	Eh
Nuclear Repulsion	2247.47511698	Eh
Electronic Energy	-3821.35801938	Eh
One Electron Energy	-6623.44578086	Eh
Two Electron Energy	2802.08776148	Eh
Potential Energy	-3142.61399081	Eh
Kinetic Energy	1568.73108840	Eh
Virial Ratio	2.00328406
Dispersion correction	-0.020215912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33926	0.80774	-0.53152
y	27.09147	-26.55367	0.53780
z	15.27978	-14.11499	1.16480
μ [Debye]			3.52981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.8829024	Eh
Final Single Point Energy	-1573.90311831
Nuclear Repulsion	2247.47511698	Eh
Dispersion correction	-0.020215912	Eh

Report data

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