Fluacrypyrim_CONF161_octanol

Title:	Fluacrypyrim_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344759
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF161_octanol
F	-4.799963	-2.079435	0.795597
F	-5.100163	-1.699158	-1.300093
F	-4.124277	-3.509295	-0.663136
O	0.464421	-1.805438	-1.422702
O	-1.786514	1.700999	0.275987
O	4.395198	0.563303	-1.590243
O	1.373853	2.115821	1.572115
O	3.760784	2.701270	-1.723963
N	-0.661334	-0.041478	-0.508531
N	-2.966890	-0.228622	-0.046800
C	2.321188	-1.152547	-0.008026
C	2.910203	-0.046931	0.611888
C	1.678225	-1.049060	-1.364189
C	2.368681	-2.394740	0.621337
C	-3.000365	2.383269	0.667922
C	3.527458	-0.214604	1.851791
C	2.892584	1.303536	0.002503
C	2.983011	-2.547960	1.853115
C	3.566525	-1.451930	2.472340
C	-0.645882	-1.277242	-0.943225
C	-2.783111	3.848561	0.359843
C	-3.288561	2.129974	2.132670
C	-1.832557	0.436282	-0.094392
C	-1.790824	-2.095537	-0.946272
C	-2.918808	-1.489138	-0.472408
C	3.705058	1.621257	-1.175000
C	2.155835	2.301114	0.525168
C	-4.242980	-2.206444	-0.408866
C	5.203818	0.719025	-2.752841
C	0.740733	3.275363	2.104439
H	1.490164	-0.015934	-1.654977
H	2.313202	-1.504812	-2.124385
H	1.921796	-3.258495	0.144248
H	-3.824646	2.005948	0.059303
H	3.990817	0.639825	2.329630
H	3.011631	-3.522108	2.324119
H	4.053841	-1.560386	3.432710
H	-1.980908	4.276998	0.962663
H	-3.695562	4.403072	0.580455
H	-2.549090	4.005694	-0.693745
H	-4.196468	2.659928	2.423431
H	-2.474772	2.491421	2.764157
H	-3.445506	1.071634	2.340781
H	-1.752877	-3.115247	-1.298883
H	2.179636	3.298441	0.091104
H	4.605899	0.981157	-3.626414
H	5.979268	1.471874	-2.607748
H	5.673429	-0.246685	-2.920914
H	0.252955	3.859804	1.321227
H	1.464425	3.907710	2.624517
H	-0.006769	2.931918	2.816866

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	C28	1.333076
F2	C28	1.336558
F3	C28	1.332728
O4	C20	1.319720
O4	C13	1.431381
O5	C15	1.446561
O5	C23	1.318639
O6	C26	1.329657
O6	C29	1.424693
O7	C30	1.424341
O7	C27	1.319821
O8	C26	1.212804
N9	C23	1.330988
N9	C20	1.310080
N10	C23	1.315703
N10	C25	1.331298
C11	C14	1.393340
C11	C12	1.397719
C11	C13	1.504423
C12	C16	1.395162
C12	C17	1.481696
C13	H31	1.089621
C13	H32	1.090323
C14	C18	1.384975
C14	H33	1.083233
C15	C21	1.513008
C15	H34	1.091892
C15	C22	1.514167
C16	C19	1.384768
C16	H35	1.083088
C17	C27	1.345786
C17	C26	1.465460
C18	H36	1.082418
C18	C19	1.387519
C19	H37	1.082382
C20	C24	1.407305
C21	H38	1.091091
C21	H40	1.090644
C21	H39	1.090284
C22	H43	1.089966
C22	H42	1.091637
C22	H41	1.090728
C24	H44	1.079622
C24	C25	1.365509
C25	C28	1.507314
C27	H45	1.087952
C29	H46	1.090573
C29	H47	1.090484
C29	H48	1.086913
C30	H50	1.092737
C30	H49	1.092209
C30	H51	1.088240

Solvation input


CPCM Dielectric	-0.03555671Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1560.13896990	Eh
Nuclear Repulsion	3107.34729257	Eh
Electronic Energy	-4667.48626247	Eh
One Electron Energy	-8319.17030612	Eh
Two Electron Energy	3651.68404365	Eh
Potential Energy	-3114.13312417	Eh
Kinetic Energy	1553.99415428	Eh
Virial Ratio	2.00395421
Dispersion correction	-0.027179352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.70342	-25.22794	0.47548
y	30.38654	-29.83483	0.55171
z	10.00158	-9.38522	0.61636
μ [Debye]			2.42521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.1389699	Eh
Final Single Point Energy	-1560.16614925
CPCM Dielectric	-0.03555671	Eh
Nuclear Repulsion	3107.34729257	Eh
Dispersion correction	-0.027179352	Eh

Report data

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