flupoxam_CONF230_water

Title:	flupoxam_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371698
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF230_water
Cl	1.085373	-4.747564	1.599703
F	2.130737	1.671866	-0.741736
F	4.195933	1.241816	-0.215610
F	2.653653	0.787085	-3.322522
F	4.710221	0.451040	-2.770148
F	3.867287	2.429668	-2.634604
O	2.554564	-0.681421	0.631198
O	-5.748153	0.091385	-2.146914
N	-2.421921	-0.236549	0.164404
N	-3.464159	-0.431399	-0.638945
N	-3.328455	1.720825	-0.050420
N	-5.607355	2.275901	-1.562035
C	-1.570699	-1.317623	0.501445
C	0.647386	-2.169976	0.901927
C	-0.198279	-1.124950	0.558659
C	2.135832	-1.959789	1.041461
C	-2.350984	1.065449	0.527558
C	-2.128275	-2.558952	0.761887
C	0.072561	-3.411924	1.159690
C	2.807426	-0.588133	-0.747397
C	-1.365333	1.632231	1.449323
C	-1.295007	-3.615110	1.084925
C	3.176654	0.854396	-1.015696
C	-3.977842	0.766134	-0.741889
C	-1.156094	1.057202	2.701706
C	-0.636602	2.756378	1.069784
C	3.610331	1.137017	-2.466257
C	-0.215618	1.599984	3.562284
C	0.307035	3.292359	1.934083
C	0.520063	2.714704	3.178491
C	-5.195770	1.009554	-1.552832
H	0.219695	-0.154386	0.332196
H	2.408859	-2.053204	2.096304
H	2.685138	-2.739634	0.501441
H	-3.197859	-2.710342	0.720968
H	3.631456	-1.247132	-1.042961
H	1.936071	-0.856025	-1.354530
H	-1.716658	-4.589805	1.289944
H	-1.731019	0.192310	3.008799
H	-0.795743	3.202292	0.096512
H	-0.059498	1.153396	4.535240
H	0.876624	4.161698	1.632983
H	1.257129	3.134298	3.850767
H	-5.115021	2.991783	-1.053497
H	-6.430353	2.540051	-2.079294

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	C19	1.733013
F2	C23	1.355453
F3	C23	1.352465
F4	C27	1.330742
F5	C27	1.331417
F6	C27	1.328651
O7	C16	1.406370
O7	C20	1.404694
O8	C31	1.225192
N9	N10	1.330262
N9	C13	1.416650
N9	C17	1.353555
N10	C24	1.307116
N11	C17	1.311116
N11	C24	1.345833
N12	C31	1.331586
N12	H44	1.006723
N12	H45	1.007302
C13	C15	1.387059
C13	C18	1.385503
C14	C19	1.392588
C14	C16	1.509675
C14	C15	1.387466
C15	H32	1.080732
C16	H33	1.093601
C16	H34	1.096137
C17	C21	1.463694
C18	H35	1.081020
C18	C22	1.383531
C19	C22	1.384600
C20	H36	1.095748
C20	H37	1.095279
C20	C23	1.513011
C21	C26	1.392410
C21	C25	1.393880
C22	H38	1.081597
C23	C27	1.540155
C24	C31	1.483317
C25	C28	1.385533
C25	H39	1.082997
C26	H40	1.082323
C26	C29	1.387350
C28	H41	1.081877
C28	C30	1.389649
C29	H42	1.082055
C29	C30	1.388387
C30	H43	1.082257

Solvation input


CPCM Dielectric	-0.05361903Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56962967	Eh
Nuclear Repulsion	3357.07878923	Eh
Electronic Energy	-5418.64841890	Eh
One Electron Energy	-9511.49481480	Eh
Two Electron Energy	4092.84639591	Eh
Potential Energy	-4116.43235447	Eh
Kinetic Energy	2054.86272480	Eh
Virial Ratio	2.00326392
Dispersion correction	-0.024209336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.90979	25.59733	1.68754
y	2.95569	-2.60316	0.35253
z	18.56857	-16.93992	1.62866
μ [Debye]			6.02819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56962967	Eh
Final Single Point Energy	-2061.59383901
CPCM Dielectric	-0.05361903	Eh
Nuclear Repulsion	3357.07878923	Eh
Dispersion correction	-0.024209336	Eh

Report data

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