fluxapyroxad_CONF13_water

Title:	fluxapyroxad_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422392
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF13_water
F	2.739287	3.085104	0.907303
F	0.586404	2.757521	0.991183
F	-1.417172	2.229131	-2.322256
F	-2.779431	1.616592	2.094576
F	-2.450800	3.222696	-0.039782
O	1.380280	-0.440165	2.799165
N	0.423577	-2.110829	1.658371
N	2.349965	0.000941	-1.557519
N	2.364016	1.194105	-0.978341
C	-0.980994	-2.160745	-0.366627
C	-0.117458	-2.785058	0.542351
C	1.622474	-0.362271	0.466473
C	-1.369008	-0.739140	-0.255632
C	1.938884	0.995527	0.250945
C	1.133043	-0.958922	1.714666
C	1.915965	-0.963971	-0.742116
C	-1.466086	-2.908360	-1.438601
C	0.206007	-4.127801	0.382939
C	-1.902920	-0.224235	0.922639
C	-1.210410	0.091937	-1.362192
C	-1.143489	-4.246496	-1.593390
C	1.795175	2.147603	1.182955
C	-0.309962	-4.861286	-0.672473
C	2.799252	-0.160414	-2.923211
C	-1.574884	1.417115	-1.275864
C	-2.259808	1.105387	0.977255
C	-2.102963	1.939847	-0.112159
H	0.247208	-2.537840	2.558338
H	1.875604	-1.992270	-1.061745
H	-2.133116	-2.436130	-2.147834
H	0.877814	-4.594488	1.091080
H	-2.058762	-0.847581	1.792465
H	-0.788373	-0.281353	-2.286409
H	1.872295	1.869370	2.230022
H	-1.549761	-4.806296	-2.424687
H	-0.050034	-5.905413	-0.779491
H	3.820933	-0.534488	-2.953509
H	2.148232	-0.857179	-3.445008
H	2.755165	0.803194	-3.420993

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.358764
F2	C22	1.367444
F3	C25	1.333859
F4	C26	1.334071
F5	C27	1.331139
O6	C15	1.227344
N7	C15	1.354031
N7	H28	1.011625
N7	C11	1.411667
N8	N9	1.326380
N8	C24	1.446723
N8	C16	1.335774
N9	C14	1.315794
C10	C13	1.477781
C10	C11	1.400608
C10	C17	1.394048
C11	C18	1.390324
C12	C14	1.410738
C12	C16	1.381618
C12	C15	1.467488
C13	C20	1.392953
C13	C19	1.392304
C14	C22	1.488816
C16	H29	1.077586
C17	C21	1.385149
C17	H30	1.082101
C18	H31	1.081936
C18	C23	1.384962
C19	C26	1.377769
C19	H32	1.081408
C20	H33	1.082422
C20	C25	1.377095
C21	H35	1.081429
C21	C23	1.385937
C22	H34	1.086145
C23	H36	1.081303
C24	H39	1.085482
C24	H38	1.087005
C24	H37	1.088431
C25	C27	1.380697
C26	C27	1.381212

Solvation input


CPCM Dielectric	-0.04511956Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1431.99507316	Eh
Nuclear Repulsion	2660.52896465	Eh
Electronic Energy	-4092.52403782	Eh
One Electron Energy	-7257.01534695	Eh
Two Electron Energy	3164.49130913	Eh
Potential Energy	-2858.69772943	Eh
Kinetic Energy	1426.70265626	Eh
Virial Ratio	2.00370954
Dispersion correction	-0.024473810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.68090	-9.61008	0.07082
y	-32.74997	27.77127	-4.97870
z	-11.66699	9.22816	-2.43883
μ [Debye]			14.09274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99507316	Eh
Final Single Point Energy	-1432.01954697
CPCM Dielectric	-0.04511956	Eh
Nuclear Repulsion	2660.52896465	Eh
Dispersion correction	-0.024473810	Eh

Report data

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