pentoxazone_CONF2_gas

Title:	pentoxazone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362922
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_CONF2_gas
Cl	3.597971	-2.535481	0.376460
F	-1.367712	-2.569497	1.166962
O	3.074380	0.141078	-0.457620
O	-3.321854	1.372726	0.995255
O	-2.742278	-1.176770	-1.295889
O	-1.345550	1.590773	2.036820
N	-1.696909	0.029831	0.365287
C	3.036625	1.474230	-0.957858
C	4.419938	1.754311	-1.522931
C	2.887019	2.504523	0.168609
C	5.262443	2.034943	-0.281664
C	4.322994	2.833634	0.636321
C	1.946188	-0.457025	-0.067333
C	0.685683	0.126562	-0.071825
C	-0.430376	-0.583281	0.348775
C	2.052479	-1.786763	0.361674
C	-0.294380	-1.893287	0.760598
C	0.943502	-2.504272	0.765896
C	-2.764544	-0.329682	-0.448034
C	-3.840708	0.580728	-0.009699
C	-2.035647	1.056643	1.231454
C	-5.099508	0.709021	-0.431186
C	-6.028012	1.720972	0.160905
C	-5.674779	-0.141119	-1.518354
H	2.253513	1.554699	-1.720900
H	4.359033	2.646358	-2.152399
H	4.791861	0.938397	-2.143188
H	2.253038	2.145953	0.980635
H	2.396296	3.394457	-0.230813
H	6.181574	2.573713	-0.512058
H	5.551864	1.094129	0.188453
H	4.475310	2.582419	1.685028
H	4.511914	3.903585	0.541856
H	0.545655	1.148778	-0.392188
H	1.041891	-3.530156	1.092002
H	-6.407576	2.379169	-0.623549
H	-6.897028	1.219178	0.591660
H	-5.573134	2.335812	0.932217
H	-6.009532	0.493434	-2.341997
H	-4.984309	-0.878315	-1.912405
H	-6.560869	-0.660203	-1.146882

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	1.717365
F2	C17	1.332079
O3	C8	1.424415
O3	C13	1.335241
O4	C20	1.380725
O4	C21	1.345372
O5	C19	1.198713
O6	C21	1.187494
N7	C19	1.389455
N7	C15	1.407226
N7	C21	1.385399
C8	C9	1.520299
C8	H25	1.096345
C8	C10	1.533888
C9	C11	1.526209
C9	H26	1.093475
C9	H27	1.090303
C10	C12	1.545669
C10	H28	1.090821
C10	H29	1.091938
C11	H30	1.090026
C11	C12	1.537260
C11	H31	1.090828
C12	H32	1.089080
C12	H33	1.090601
C13	C14	1.389052
C13	C16	1.401267
C14	C15	1.387937
C14	H34	1.080354
C15	C17	1.379931
C16	C18	1.381320
C17	C18	1.380465
C18	H35	1.080955
C19	C20	1.476182
C20	C22	1.333675
C22	C23	1.495572
C22	C24	1.495195
C23	H37	1.092033
C23	H36	1.092090
C23	H38	1.086216
C24	H40	1.084197
C24	H39	1.092293
C24	H41	1.092060

Total SCF energy

	Value	Units
Total Energy	-1573.88620003	Eh
Nuclear Repulsion	2240.44235850	Eh
Electronic Energy	-3814.32855853	Eh
One Electron Energy	-6609.44465552	Eh
Two Electron Energy	2795.11609699	Eh
Potential Energy	-3142.62146180	Eh
Kinetic Energy	1568.73526177	Eh
Virial Ratio	2.00328350
Dispersion correction	-0.019700765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94378	1.30817	-0.63562
y	27.65794	-26.68342	0.97452
z	-9.97187	9.19921	-0.77266
μ [Debye]			3.55007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.88620003	Eh
Final Single Point Energy	-1573.9059008
Nuclear Repulsion	2240.4423585	Eh
Dispersion correction	-0.019700765	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License