flupoxam_CONF56_water

Title:	flupoxam_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371652
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_CONF56_water
Cl	1.780046	-3.634714	0.948984
F	3.779619	1.562777	-0.887033
F	5.019298	0.374207	0.453861
F	4.085075	-1.896058	-0.539221
F	4.556585	-0.560781	-2.151836
F	2.501040	-0.894330	-1.607285
O	2.708859	-0.661083	1.654477
O	-6.769745	-0.775489	-0.320178
N	-2.790233	-0.030061	0.027774
N	-4.005680	-0.567151	-0.043976
N	-4.126647	1.655754	-0.236882
N	-6.900915	1.480113	-0.496081
C	-1.666734	-0.866520	0.240295
C	0.404709	-1.337100	1.383281
C	-0.696035	-0.517768	1.167202
C	1.491339	-0.909665	2.332633
C	-2.866804	1.315991	-0.098960
C	-1.564359	-2.045219	-0.479994
C	0.478842	-2.532543	0.670342
C	2.690999	0.507990	0.880743
C	-1.737863	2.246001	-0.109168
C	-0.491160	-2.887817	-0.251876
C	3.805367	0.431671	-0.141294
C	-4.775464	0.477217	-0.201875
C	-0.595839	1.996118	-0.868065
C	-1.831999	3.421501	0.633068
C	3.735172	-0.758285	-1.123120
C	0.445369	2.911053	-0.869481
C	-0.785929	4.330611	0.629983
C	0.355215	4.075369	-0.118116
C	-6.244109	0.331192	-0.344737
H	-0.785882	0.396590	1.739767
H	1.164716	-0.024429	2.888857
H	1.702391	-1.691829	3.062473
H	-2.313120	-2.313575	-1.212137
H	1.745820	0.648510	0.346247
H	2.850203	1.404619	1.494090
H	-0.412425	-3.816805	-0.799066
H	-0.520210	1.099550	-1.469945
H	-2.717759	3.618265	1.222540
H	1.328304	2.714070	-1.461754
H	-0.862169	5.237376	1.214947
H	1.172702	4.784208	-0.118831
H	-6.417317	2.363126	-0.515418
H	-7.902608	1.476914	-0.608114

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	1.727876
F2	C23	1.355061
F3	C23	1.353196
F4	C27	1.325857
F5	C27	1.331159
F6	C27	1.332669
O7	C16	1.415642
O7	C20	1.402040
O8	C31	1.225414
N9	C17	1.354172
N9	C13	1.416714
N9	N10	1.330761
N10	C24	1.306983
N11	C17	1.312123
N11	C24	1.345785
N12	H44	1.006952
N12	H45	1.007944
N12	C31	1.332036
C13	C15	1.386738
C13	C18	1.385146
C14	C19	1.393866
C14	C16	1.504904
C14	C15	1.389112
C15	H32	1.082568
C16	H33	1.095313
C16	H34	1.090408
C17	C21	1.462713
C18	C22	1.383389
C18	H35	1.081060
C19	C22	1.384778
C20	H37	1.097945
C20	H36	1.094895
C20	C23	1.514001
C21	C26	1.393405
C21	C25	1.393766
C22	H38	1.081034
C23	C27	1.544314
C24	C31	1.482785
C25	H39	1.082503
C25	C28	1.386082
C26	H40	1.082019
C26	C29	1.385912
C28	C30	1.388636
C28	H41	1.081279
C29	H42	1.081766
C29	C30	1.388168
C30	H43	1.082007

Solvation input


CPCM Dielectric	-0.05540637Eh
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	-2061.56812176	Eh
Nuclear Repulsion	3425.48239645	Eh
Electronic Energy	-5487.05051821	Eh
One Electron Energy	-9647.65593365	Eh
Two Electron Energy	4160.60541545	Eh
Potential Energy	-4116.45665542	Eh
Kinetic Energy	2054.88853366	Eh
Virial Ratio	2.00325058
Dispersion correction	-0.026766801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.20409	32.81806	0.61398
y	21.16954	-18.08258	3.08696
z	8.54489	-7.82230	0.72259
μ [Debye]			8.20824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56812176	Eh
Final Single Point Energy	-2061.59488856
CPCM Dielectric	-0.05540637	Eh
Nuclear Repulsion	3425.48239645	Eh
Dispersion correction	-0.026766801	Eh

Report data

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