flupoxam_CONF198_water

Title:	flupoxam_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371709
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_CONF198_water
Cl	1.226052	-4.278841	1.478049
F	4.395779	-0.693662	-0.075266
F	4.211275	0.292592	-2.001129
F	3.828279	2.674613	-0.800749
F	5.584050	1.664801	-0.073816
F	3.811939	1.752788	1.149423
O	1.900000	-1.017355	-1.431298
O	-6.700822	1.488512	-1.228448
N	-2.876418	-0.327888	-0.014518
N	-4.130035	-0.726430	-0.208106
N	-3.949849	1.466992	-0.597259
N	-6.851641	-0.709035	-0.707481
C	-1.878291	-1.267517	0.342728
C	0.330686	-2.173610	0.027947
C	-0.662662	-1.268347	-0.323270
C	1.666870	-2.182723	-0.673349
C	-2.775921	1.002192	-0.240535
C	-2.148047	-2.184828	1.344824
C	0.040996	-3.096950	1.029273
C	2.252255	0.125891	-0.691466
C	-1.566924	1.807304	-0.061032
C	-1.180970	-3.114136	1.680576
C	3.761541	0.313601	-0.725812
C	-4.737787	0.378562	-0.556928
C	-0.805501	1.707999	1.102363
C	-1.207539	2.724015	-1.046210
C	4.255634	1.628781	-0.099391
C	0.303918	2.520888	1.274717
C	-0.092646	3.529586	-0.871033
C	0.663587	3.431047	0.289261
C	-6.189095	0.436696	-0.865382
H	-0.490352	-0.565612	-1.127488
H	2.463715	-2.353210	0.055025
H	1.702560	-3.017108	-1.378074
H	-3.096097	-2.180421	1.864262
H	1.772096	0.992358	-1.152405
H	1.913057	0.078136	0.347260
H	-1.377492	-3.840594	2.456582
H	-1.088053	1.014407	1.883961
H	-1.795599	2.803503	-1.951086
H	0.884232	2.446984	2.184575
H	0.183681	4.236126	-1.642309
H	1.527145	4.067406	0.428607
H	-6.394867	-1.548456	-0.390290
H	-7.842764	-0.746882	-0.887119

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	1.732808
F2	C23	1.356483
F3	C23	1.352455
F4	C27	1.329774
F5	C27	1.329150
F6	C27	1.331082
O7	C20	1.406573
O7	C16	1.409581
O8	C31	1.224744
N9	C17	1.352884
N9	N10	1.329612
N9	C13	1.416610
N10	C24	1.308452
N11	C24	1.344304
N11	C17	1.312021
N12	H44	1.006916
N12	H45	1.007982
N12	C31	1.332891
C13	C18	1.385072
C13	C15	1.386113
C14	C19	1.392527
C14	C16	1.509068
C14	C15	1.389099
C15	H32	1.081801
C16	H34	1.092753
C16	H33	1.092958
C17	C21	1.463592
C18	H35	1.081034
C18	C22	1.382599
C19	C22	1.384808
C20	C23	1.521302
C20	H37	1.093749
C20	H36	1.092604
C21	C25	1.393956
C21	C26	1.392872
C22	H38	1.080994
C23	C27	1.538255
C24	C31	1.484863
C25	H39	1.082498
C25	C28	1.386111
C26	C29	1.386585
C26	H40	1.082097
C28	C30	1.388839
C28	H41	1.081697
C29	C30	1.388481
C29	H42	1.081860
C30	H43	1.081713

Solvation input


CPCM Dielectric	-0.05553035Eh
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	-2061.56999691	Eh
Nuclear Repulsion	3369.15888815	Eh
Electronic Energy	-5430.72888507	Eh
One Electron Energy	-9534.23015289	Eh
Two Electron Energy	4103.50126782	Eh
Potential Energy	-4116.43813895	Eh
Kinetic Energy	2054.86814203	Eh
Virial Ratio	2.00326145
Dispersion correction	-0.026655311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.96906	33.97194	1.00288
y	1.57168	-3.70214	-2.13046
z	0.81556	0.86699	1.68255
μ [Debye]			7.35612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56999691	Eh
Final Single Point Energy	-2061.59665222
CPCM Dielectric	-0.05553035	Eh
Nuclear Repulsion	3369.15888815	Eh
Dispersion correction	-0.026655311	Eh

Report data

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