flupoxam_CONF241_water

Title:	flupoxam_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371695
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_CONF241_water
Cl	1.502908	-3.899267	0.868411
F	5.085750	-1.050963	0.567711
F	5.688424	0.211200	-1.106000
F	3.274891	0.757830	1.362434
F	3.593587	1.956580	-0.402717
F	5.186421	1.675671	1.018796
O	2.457367	-1.096540	-0.513915
O	-7.090374	-0.716560	-0.091664
N	-3.048703	-0.248863	0.030843
N	-4.298565	-0.704505	0.038841
N	-4.274328	1.498081	-0.343583
N	-7.053977	1.507514	-0.517083
C	-1.960379	-1.135941	0.213616
C	0.240973	-1.881505	-0.426383
C	-0.852701	-1.048003	-0.614750
C	1.452409	-1.718719	-1.291851
C	-3.038417	1.086840	-0.189787
C	-2.013030	-2.080920	1.224976
C	0.176421	-2.824541	0.597150
C	3.604227	-0.811782	-1.262706
C	-1.850436	1.940672	-0.219864
C	-0.940626	-2.936113	1.409179
C	4.630622	-0.169145	-0.353148
C	-4.999990	0.374939	-0.191647
C	-1.726765	2.885223	-1.235972
C	-0.862072	1.842526	0.758702
C	4.157155	1.077102	0.423701
C	-0.616250	3.713643	-1.282007
C	0.245560	2.673542	0.707219
C	0.372954	3.606522	-0.314088
C	-6.480964	0.332461	-0.262397
H	-0.827312	-0.327330	-1.422209
H	1.802061	-2.685204	-1.672665
H	1.200554	-1.099753	-2.159880
H	-2.875812	-2.152689	1.872657
H	4.057594	-1.718232	-1.686196
H	3.390905	-0.134224	-2.098019
H	-0.974901	-3.677379	2.195474
H	-2.491589	2.962744	-1.997573
H	-0.958265	1.130149	1.567929
H	-0.523477	4.440466	-2.077887
H	1.005896	2.598736	1.472691
H	1.239457	4.253381	-0.352208
H	-6.506791	2.343153	-0.643227
H	-8.057462	1.576779	-0.580865

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	1.728637
F2	C23	1.353782
F3	C23	1.352920
F4	C27	1.327232
F5	C27	1.331937
F6	C27	1.331094
O7	C20	1.398951
O7	C16	1.415002
O8	C31	1.225143
N9	N10	1.330349
N9	C13	1.415896
N9	C17	1.353841
N10	C24	1.307792
N11	C24	1.345778
N11	C17	1.311582
N12	H44	1.006786
N12	H45	1.007893
N12	C31	1.331900
C13	C18	1.385138
C13	C15	1.385956
C14	C19	1.393235
C14	C16	1.497702
C14	C15	1.387923
C15	H32	1.082591
C16	H33	1.096070
C16	H34	1.095456
C17	C21	1.463295
C18	H35	1.081219
C18	C22	1.383957
C19	C22	1.385508
C20	H37	1.096512
C20	H36	1.098425
C20	C23	1.514518
C21	C26	1.394305
C21	C25	1.392820
C22	H38	1.081161
C23	C27	1.542983
C24	C31	1.483271
C25	C28	1.386233
C25	H39	1.082128
C26	H40	1.082397
C26	C29	1.385672
C28	H41	1.081806
C28	C30	1.388116
C29	H42	1.081506
C29	C30	1.389154
C30	H43	1.081992

Solvation input


CPCM Dielectric	-0.05553973Eh
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	-2061.56979861	Eh
Nuclear Repulsion	3338.96370469	Eh
Electronic Energy	-5400.53350330	Eh
One Electron Energy	-9475.62680292	Eh
Two Electron Energy	4075.09329962	Eh
Potential Energy	-4116.45717926	Eh
Kinetic Energy	2054.88738065	Eh
Virial Ratio	2.00325196
Dispersion correction	-0.024033090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.44439	34.89819	1.45380
y	9.04230	-7.26324	1.77906
z	-9.65773	7.96942	-1.68831
μ [Debye]			7.24702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56979861	Eh
Final Single Point Energy	-2061.5938317
CPCM Dielectric	-0.05553973	Eh
Nuclear Repulsion	3338.96370469	Eh
Dispersion correction	-0.024033090	Eh

Report data

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