flupoxam_CONF175_water

Title:	flupoxam_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371719
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_CONF175_water
Cl	0.933424	-4.759667	1.072536
F	4.715092	1.039611	-1.982101
F	2.641098	1.543327	-1.518081
F	5.334617	0.804134	0.565537
F	3.286681	0.997236	1.203372
F	4.267502	2.643733	0.223985
O	2.105728	-0.854954	-0.558144
O	-6.647974	-0.310129	-1.342057
N	-2.790001	-0.334795	-0.060289
N	-4.023520	-0.633996	-0.461360
N	-3.735619	1.581632	-0.424679
N	-6.369332	1.938147	-1.280750
C	-1.875061	-1.377383	0.231408
C	0.344805	-2.304429	0.086322
C	-0.559319	-1.286211	-0.193652
C	1.775726	-2.208068	-0.362067
C	-2.622581	1.008009	-0.032681
C	-2.327441	-2.491824	0.919786
C	-0.130502	-3.429335	0.755034
C	3.343971	-0.682499	-1.187759
C	-1.414083	1.720728	0.383122
C	-1.448375	-3.529263	1.170149
C	3.694887	0.792009	-1.127763
C	-4.554159	0.542738	-0.669119
C	-0.925359	2.740137	-0.430111
C	-0.771069	1.421367	1.582863
C	4.149302	1.318501	0.246345
C	0.205917	3.447176	-0.052159
C	0.355224	2.136424	1.958043
C	0.847065	3.146880	1.141475
C	-5.957846	0.680103	-1.130016
H	-0.233251	-0.424255	-0.758231
H	2.441754	-2.654072	0.385124
H	1.906511	-2.783735	-1.288421
H	-3.351717	-2.562559	1.257723
H	4.138761	-1.271584	-0.714640
H	3.304779	-0.978054	-2.244236
H	-1.792285	-4.409288	1.695814
H	-1.420670	2.972079	-1.363820
H	-1.155363	0.643580	2.230718
H	0.585084	4.232939	-0.691819
H	0.845905	1.907211	2.894437
H	1.726999	3.702087	1.437970
H	-5.762684	2.717906	-1.084940
H	-7.311726	2.131894	-1.581504

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	1.732781
F2	C23	1.353521
F3	C23	1.351776
F4	C27	1.330950
F5	C27	1.327866
F6	C27	1.330681
O7	C16	1.406508
O7	C20	1.399786
O8	C31	1.225478
N9	C13	1.417460
N9	N10	1.331145
N9	C17	1.353482
N10	C24	1.307457
N11	C17	1.312082
N11	C24	1.345013
N12	C31	1.332185
N12	H45	1.008017
N12	H44	1.007168
C13	C18	1.385818
C13	C15	1.385700
C14	C19	1.392302
C14	C16	1.502622
C14	C15	1.390178
C15	H32	1.080758
C16	H33	1.095814
C16	H34	1.098467
C17	C21	1.463328
C18	H35	1.080901
C18	C22	1.382649
C19	C22	1.385314
C20	C23	1.516877
C20	H36	1.096610
C20	H37	1.097740
C21	C25	1.392621
C21	C26	1.393723
C22	H38	1.081222
C23	C27	1.540084
C24	C31	1.483790
C25	H39	1.082101
C25	C28	1.386556
C26	H40	1.082751
C26	C29	1.385858
C28	H41	1.081830
C28	C30	1.387808
C29	C30	1.389141
C29	H42	1.081730
C30	H43	1.081872

Solvation input


CPCM Dielectric	-0.05288511Eh
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	-2061.56824172	Eh
Nuclear Repulsion	3375.17899464	Eh
Electronic Energy	-5436.74723636	Eh
One Electron Energy	-9548.29522165	Eh
Two Electron Energy	4111.54798530	Eh
Potential Energy	-4116.44486414	Eh
Kinetic Energy	2054.87662241	Eh
Virial Ratio	2.00325646
Dispersion correction	-0.025093060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.98910	28.57968	2.59057
y	2.82210	-2.24888	0.57322
z	0.27603	0.17637	0.45240
μ [Debye]			6.84132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56824172	Eh
Final Single Point Energy	-2061.59333478
CPCM Dielectric	-0.05288511	Eh
Nuclear Repulsion	3375.17899464	Eh
Dispersion correction	-0.025093060	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License