pentoxazone_CONF7_gas

Title:	pentoxazone_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362913
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_CONF7_gas
Cl	3.658241	-2.161814	0.728393
F	-1.241580	-2.717934	-0.268525
O	2.967531	0.603934	0.698645
O	-3.640146	0.295463	-1.359663
O	-2.162253	0.912495	1.725345
O	-2.007082	-0.713345	-2.523468
N	-1.723282	-0.033025	-0.329872
C	2.912908	2.017363	0.535558
C	2.934260	2.401648	-0.940813
C	4.242158	2.554920	1.039794
C	4.381131	2.128541	-1.374973
C	5.236043	2.258621	-0.093119
C	1.899355	-0.148459	0.420083
C	0.625829	0.337593	0.151695
C	-0.429151	-0.529720	-0.090333
C	2.088647	-1.536127	0.418570
C	-0.215865	-1.893445	-0.062970
C	1.041978	-2.406145	0.179024
C	-2.508158	0.612748	0.616270
C	-3.789023	0.810705	-0.088633
C	-2.405880	-0.216829	-1.522988
C	-4.937941	1.345793	0.327005
C	-6.138332	1.412070	-0.561715
C	-5.116108	1.910981	1.699471
H	2.061619	2.428355	1.090223
H	2.700011	3.466749	-1.017039
H	2.198939	1.873497	-1.549705
H	4.527982	2.122300	1.998707
H	4.136021	3.631593	1.189952
H	4.697753	2.817992	-2.157081
H	4.467102	1.124651	-1.790262
H	5.773433	1.331793	0.103577
H	5.986174	3.044322	-0.177025
H	0.427961	1.399359	0.130237
H	1.202270	-3.475163	0.187334
H	-5.977939	0.987813	-1.548697
H	-6.972931	0.885079	-0.094228
H	-6.455380	2.450142	-0.682005
H	-4.229508	1.846935	2.320227
H	-5.414497	2.959237	1.628354
H	-5.931202	1.390518	2.207122

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	1.717877
F2	C17	1.331963
O3	C8	1.423855
O3	C13	1.335924
O4	C21	1.346303
O4	C20	1.379549
O5	C19	1.199811
O6	C21	1.185971
N7	C21	1.386813
N7	C15	1.406720
N7	C19	1.388610
C8	C10	1.519910
C8	H25	1.096020
C8	C9	1.525714
C9	C11	1.535095
C9	H26	1.093217
C9	H27	1.091050
C10	H28	1.090124
C10	C12	1.535934
C10	H29	1.092262
C11	H30	1.089626
C11	C12	1.546268
C11	H31	1.089794
C12	H33	1.089524
C12	H32	1.089260
C13	C14	1.389297
C13	C16	1.400520
C14	C15	1.387008
C14	H34	1.080259
C15	C17	1.380574
C16	C18	1.381966
C17	C18	1.379707
C18	H35	1.081000
C19	C20	1.475361
C20	C22	1.333824
C22	C24	1.494939
C22	C23	1.495043
C23	H36	1.086211
C23	H38	1.092054
C23	H37	1.092163
C24	H39	1.084205
C24	H40	1.092215
C24	H41	1.092231

Total SCF energy

	Value	Units
Total Energy	-1573.88556512	Eh
Nuclear Repulsion	2245.06950016	Eh
Electronic Energy	-3818.95506529	Eh
One Electron Energy	-6618.64522168	Eh
Two Electron Energy	2799.69015640	Eh
Potential Energy	-3142.63020482	Eh
Kinetic Energy	1568.74463969	Eh
Virial Ratio	2.00327710
Dispersion correction	-0.019883875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05782	0.52106	-0.53676
y	31.82041	-30.32255	1.49786
z	0.87884	-0.44406	0.43478
μ [Debye]			4.19260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.88556512	Eh
Final Single Point Energy	-1573.905449
Nuclear Repulsion	2245.06950016	Eh
Dispersion correction	-0.019883875	Eh

Report data

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