flupoxam_CONF3_water

Title:	flupoxam_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371682
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_CONF3_water
Cl	1.079395	-4.988292	0.535305
F	3.909102	1.508626	0.735505
F	4.829811	0.339411	-0.854638
F	3.608219	2.851355	-1.449624
F	1.713601	1.874913	-1.148679
F	3.090798	1.130668	-2.629545
O	2.376311	-1.102314	-1.086021
O	-6.305302	0.066156	-1.231730
N	-2.490365	-0.322060	0.129335
N	-3.714708	-0.501965	-0.361833
N	-3.390061	1.648242	0.147468
N	-5.980551	2.244151	-0.697406
C	-1.609643	-1.428736	0.230779
C	0.525472	-2.445614	-0.226474
C	-0.343446	-1.364572	-0.327737
C	1.900088	-2.403623	-0.849012
C	-2.299670	0.980343	0.446097
C	-2.052049	-2.571639	0.876575
C	0.062478	-3.590467	0.417259
C	2.795487	-0.430432	0.073411
C	-1.105779	1.564717	1.054938
C	-1.209655	-3.663655	0.961312
C	3.641789	0.750502	-0.352388
C	-4.217612	0.704630	-0.335909
C	-0.725296	2.849301	0.669277
C	-0.380167	0.900247	2.043525
C	3.000870	1.667219	-1.418523
C	0.375667	3.455103	1.252065
C	0.721136	1.511972	2.622186
C	1.105688	2.785440	2.224115
C	-5.600814	0.971418	-0.800437
H	-0.032418	-0.470118	-0.852208
H	2.612490	-2.956547	-0.227761
H	1.870073	-2.902298	-1.820753
H	-3.040837	-2.613782	1.311973
H	1.957805	-0.070268	0.679734
H	3.413447	-1.071593	0.715552
H	-1.542164	-4.564976	1.457123
H	-1.287171	3.371218	-0.093831
H	-0.679462	-0.082369	2.383585
H	0.667441	4.449100	0.940232
H	1.278201	0.991851	3.389846
H	1.967414	3.257365	2.677056
H	-5.360511	2.949381	-0.334031
H	-6.906251	2.518344	-0.987018

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	1.732619
F2	C23	1.352671
F3	C23	1.353753
F4	C27	1.331172
F5	C27	1.331546
F6	C27	1.327610
O7	C16	1.405833
O7	C20	1.404071
O8	C31	1.225486
N9	C13	1.417989
N9	N10	1.331401
N9	C17	1.353867
N10	C24	1.307462
N11	C24	1.344953
N11	C17	1.313096
N12	C31	1.332165
N12	H45	1.007957
N12	H44	1.006896
C13	C18	1.385281
C13	C15	1.385392
C14	C19	1.392639
C14	C16	1.509598
C14	C15	1.390656
C15	H32	1.082523
C16	H33	1.095077
C16	H34	1.092638
C17	C21	1.462038
C18	H35	1.081226
C18	C22	1.381777
C19	C22	1.385522
C20	H36	1.095015
C20	H37	1.097865
C20	C23	1.513981
C21	C25	1.394151
C21	C26	1.394754
C22	H38	1.081097
C23	C27	1.545248
C24	C31	1.483310
C25	H39	1.081866
C25	C28	1.385192
C26	H40	1.082013
C26	C29	1.386335
C28	H41	1.081851
C28	C30	1.387898
C29	H42	1.081734
C29	C30	1.388547
C30	H43	1.081869

Solvation input


CPCM Dielectric	-0.05273110Eh
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	-2061.56917750	Eh
Nuclear Repulsion	3428.90116156	Eh
Electronic Energy	-5490.47033905	Eh
One Electron Energy	-9654.57251597	Eh
Two Electron Energy	4164.10217692	Eh
Potential Energy	-4116.44160323	Eh
Kinetic Energy	2054.87242574	Eh
Virial Ratio	2.00325896
Dispersion correction	-0.026961983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.45402	24.30256	1.84854
y	2.16377	-1.44186	0.72191
z	13.15495	-10.99113	2.16382
μ [Debye]			7.46283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5691775	Eh
Final Single Point Energy	-2061.59613948
CPCM Dielectric	-0.0527311	Eh
Nuclear Repulsion	3428.90116156	Eh
Dispersion correction	-0.026961983	Eh

Report data

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