fluindapyr_CONF45_octanol

Title:	fluindapyr_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422601
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_CONF45_octanol
F	3.788496	2.026674	1.417367
F	-2.414861	-2.412726	-1.291512
F	-4.364470	-1.473296	-1.003541
O	-2.535760	0.452594	-2.447015
N	-0.464914	1.201182	-1.997352
N	-1.864400	0.358007	1.983461
N	-2.556553	-0.721102	1.645777
C	2.838045	-0.790797	0.929752
C	2.306453	-1.813152	-0.090372
C	1.069767	-1.190485	-0.756020
C	2.384316	0.504514	0.291565
C	1.339198	0.289062	-0.606909
C	2.118259	-0.943518	2.275257
C	4.343905	-0.937360	1.121058
C	0.880769	-1.694240	-2.181512
C	0.677513	1.369949	-1.182777
C	2.794639	1.797407	0.542017
C	1.137765	2.660469	-0.934456
C	2.207772	2.881947	-0.083842
C	-1.654196	0.665701	-1.629824
C	-1.849899	0.351937	-0.201863
C	-2.572255	-0.737020	0.329805
C	-1.413393	1.030810	0.917255
C	-3.240698	-1.873735	-0.351739
C	-1.682110	0.710060	3.373325
H	2.090984	-2.780414	0.367988
H	3.070826	-1.983525	-0.855969
H	0.175210	-1.448763	-0.178649
H	2.387227	-0.141245	2.964968
H	1.032119	-0.926647	2.157177
H	2.383358	-1.890897	2.749709
H	4.891478	-0.699969	0.207233
H	4.729164	-0.305241	1.920609
H	4.582341	-1.969572	1.386676
H	-0.032343	-1.333986	-2.650186
H	0.831649	-2.784544	-2.183833
H	1.720279	-1.400927	-2.814514
H	0.636945	3.503052	-1.394133
H	2.560145	3.885770	0.114783
H	-0.399954	1.486987	-2.965465
H	-0.842585	1.938750	1.025635
H	-3.515602	-2.654812	0.358753
H	-1.939503	-0.149854	3.983758
H	-0.644652	0.978583	3.559523
H	-2.321719	1.547681	3.646564

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	1.344081
F2	C24	1.362238
F3	C24	1.359434
O4	C20	1.220807
N5	H40	1.011507
N5	C20	1.355068
N5	C16	1.413207
N6	N7	1.325738
N6	C23	1.338980
N6	C25	1.445300
N7	C22	1.316162
C8	C11	1.513599
C8	C14	1.525022
C8	C13	1.533558
C8	C9	1.538978
C9	H26	1.091841
C9	H27	1.095186
C9	C10	1.536292
C10	C15	1.523652
C10	C12	1.511253
C10	H28	1.095581
C11	C17	1.379371
C11	C12	1.394972
C12	C16	1.392037
C13	H31	1.092204
C13	H30	1.092670
C13	H29	1.091644
C14	H34	1.092184
C14	H33	1.089624
C14	H32	1.091452
C15	H36	1.091412
C15	H37	1.091559
C15	H35	1.087755
C16	C18	1.392457
C17	C19	1.382874
C18	C19	1.384742
C18	H38	1.082622
C19	H39	1.082257
C20	C21	1.475066
C21	C22	1.410779
C21	C23	1.379794
C22	C24	1.484399
C23	H41	1.077925
C24	H42	1.091079
C25	H45	1.088746
C25	H44	1.087701
C25	H43	1.085510

Solvation input


CPCM Dielectric	-0.03420763Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1237.14026916	Eh
Nuclear Repulsion	2416.92034623	Eh
Electronic Energy	-3654.06061539	Eh
One Electron Energy	-6497.46547804	Eh
Two Electron Energy	2843.40486265	Eh
Potential Energy	-2469.30063376	Eh
Kinetic Energy	1232.16036460	Eh
Virial Ratio	2.00404160
Dispersion correction	-0.028284644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.95712	-20.83940	2.11772
y	-5.13128	6.35707	1.22579
z	11.49668	-9.23241	2.26427
μ [Debye]			8.47383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14026916	Eh
Final Single Point Energy	-1237.16855381
CPCM Dielectric	-0.03420763	Eh
Nuclear Repulsion	2416.92034623	Eh
Dispersion correction	-0.028284644	Eh

Report data

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