fluindapyr_CONF4_water

Title:	fluindapyr_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422583
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF4_water
F	4.791678	1.982473	0.146382
F	-1.791667	-2.076972	1.074520
F	-2.080472	-2.242970	-1.079756
O	-1.558591	2.310003	-0.884437
N	-0.544202	0.535445	0.096035
N	-5.121228	0.533980	0.116390
N	-4.738908	-0.730601	0.214520
C	4.026292	-0.926560	0.219182
C	2.985322	-2.047574	0.463201
C	1.614848	-1.528571	-0.001349
C	3.138781	0.297330	0.151052
C	1.790306	-0.033317	0.086100
C	5.024350	-0.873714	1.375886
C	4.785736	-1.123724	-1.095812
C	1.248422	-1.958386	-1.422399
C	0.800383	0.949955	0.056215
C	3.492472	1.631203	0.122040
C	1.190990	2.288790	0.057094
C	2.537166	2.625865	0.074497
C	-1.626505	1.211408	-0.350251
C	-2.946738	0.591429	-0.127055
C	-3.428937	-0.723312	0.076705
C	-4.093388	1.359859	-0.094928
C	-2.745019	-2.036702	0.089072
C	-6.513529	0.905335	0.255957
H	2.938052	-2.259684	1.533651
H	3.265550	-2.978664	-0.033243
H	0.836801	-1.890127	0.676149
H	5.812536	-0.139065	1.212959
H	4.529393	-0.637028	2.318994
H	5.507165	-1.846199	1.492042
H	5.475690	-0.299982	-1.284654
H	5.373479	-2.043044	-1.058742
H	4.114990	-1.194824	-1.952019
H	0.326790	-1.489263	-1.763537
H	1.108074	-3.038858	-1.470145
H	2.030716	-1.692294	-2.133365
H	0.463439	3.083566	0.058011
H	2.834095	3.666418	0.067603
H	-0.704106	-0.341635	0.564980
H	-4.228705	2.424598	-0.192687
H	-3.439265	-2.859024	0.255247
H	-6.651609	1.529225	1.135498
H	-6.847522	1.447089	-0.625111
H	-7.103577	0.001624	0.362871

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	C17	1.346076
F2	C24	1.371718
F3	C24	1.360268
O4	C20	1.223470
N5	C16	1.407591
N5	C20	1.351842
N5	H40	1.007347
N6	N7	1.324750
N6	C23	1.335360
N6	C25	1.447717
N7	C22	1.317221
C8	C13	1.528685
C8	C9	1.549140
C8	C14	1.531286
C8	C11	1.513349
C9	H27	1.091748
C9	C10	1.537326
C9	H26	1.092286
C10	C15	1.529180
C10	C12	1.508051
C10	H28	1.093199
C11	C17	1.380274
C11	C12	1.389939
C12	C16	1.395588
C13	H29	1.089721
C13	H30	1.091080
C13	H31	1.091938
C14	H34	1.089975
C14	H33	1.091772
C14	H32	1.090985
C15	H36	1.090595
C15	H37	1.090074
C15	H35	1.088971
C16	C18	1.394652
C17	C19	1.379936
C18	C19	1.387844
C18	H38	1.077497
C19	H39	1.082111
C20	C21	1.475536
C21	C23	1.380697
C21	C22	1.415125
C22	C24	1.480841
C23	H41	1.077746
C24	H42	1.088947
C25	H43	1.087151
C25	H44	1.086890
C25	H45	1.084565

Solvation input


CPCM Dielectric	-0.03132452Eh
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	-1237.13667823	Eh
Nuclear Repulsion	2294.03757606	Eh
Electronic Energy	-3531.17425429	Eh
One Electron Energy	-6252.39933088	Eh
Two Electron Energy	2721.22507658	Eh
Potential Energy	-2469.29138535	Eh
Kinetic Energy	1232.15470712	Eh
Virial Ratio	2.00404330
Dispersion correction	-0.024051961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.83092	-16.16097	-2.33005
y	-7.42802	6.54506	-0.88296
z	-0.60134	1.64446	1.04312
μ [Debye]			6.86609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13667823	Eh
Final Single Point Energy	-1237.16073019
CPCM Dielectric	-0.03132452	Eh
Nuclear Repulsion	2294.03757606	Eh
Dispersion correction	-0.024051961	Eh

Report data

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