Fluacrypyrim_CONF50_octanol

Title:	Fluacrypyrim_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344731
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_CONF50_octanol
F	-4.329939	-2.055957	1.059455
F	-3.872155	-1.673778	-1.008489
F	-2.959043	-3.338257	0.005742
O	1.140574	-1.069154	1.620257
O	-1.836542	2.251651	1.018498
O	-0.088456	-0.254328	-2.094960
O	2.229115	2.462577	-0.266489
O	1.444331	-1.863521	-1.877163
N	-0.392930	0.613300	1.378088
N	-2.557958	0.124333	0.586495
C	3.337270	-0.378569	0.958913
C	3.196554	-0.182160	-0.420835
C	2.195699	-0.135959	1.903418
C	4.556869	-0.813436	1.465638
C	-3.058096	2.801776	0.477693
C	4.278701	-0.441479	-1.255292
C	1.914310	0.279285	-1.004911
C	5.634234	-1.057012	0.626102
C	5.492549	-0.873763	-0.740274
C	-0.075178	-0.656556	1.321982
C	-2.977548	2.856087	-1.034919
C	-3.201562	4.174393	1.097388
C	-1.616347	0.951180	0.984879
C	-0.997075	-1.645850	0.928851
C	-2.226108	-1.165259	0.578919
C	1.093300	-0.718835	-1.693114
C	1.497742	1.553188	-0.888798
C	-3.348798	-2.072361	0.152136
C	-0.939534	-1.148039	-2.806117
C	1.626259	3.740965	-0.087245
H	2.509697	-0.318319	2.931963
H	1.828209	0.887065	1.847875
H	4.663540	-0.969365	2.532642
H	-3.896436	2.172450	0.783545
H	4.171403	-0.293511	-2.322838
H	6.575716	-1.395610	1.038763
H	6.323250	-1.066419	-1.406712
H	-3.890289	3.298913	-1.434425
H	-2.875819	1.865009	-1.477562
H	-2.136948	3.470370	-1.362852
H	-4.118562	4.641149	0.738387
H	-2.367951	4.825507	0.827849
H	-3.261447	4.120159	2.184958
H	-0.722657	-2.689563	0.897799
H	0.554743	1.889298	-1.311007
H	-0.495803	-1.448992	-3.756007
H	-1.174114	-2.039304	-2.224712
H	-1.853550	-0.594623	-3.003585
H	0.734982	3.669642	0.537913
H	1.362782	4.192305	-1.045723
H	2.360841	4.369055	0.409996

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	1.336463
F2	C28	1.334099
F3	C28	1.332604
O4	C20	1.318051
O4	C13	1.436775
O5	C23	1.319409
O5	C15	1.444750
O6	C26	1.331839
O6	C29	1.424359
O7	C30	1.424724
O7	C27	1.322559
O8	C26	1.211364
N9	C23	1.328731
N9	C20	1.310209
N10	C25	1.331627
N10	C23	1.314921
C11	C14	1.390432
C11	C13	1.501377
C11	C12	1.400743
C12	C17	1.482642
C12	C16	1.390901
C13	H31	1.090759
C13	H32	1.088445
C14	H33	1.083601
C14	C18	1.387395
C15	H34	1.091976
C15	C21	1.515728
C15	C22	1.512839
C16	C19	1.387638
C16	H35	1.083080
C17	C27	1.345303
C17	C26	1.464215
C18	C19	1.385871
C18	H36	1.082278
C19	H37	1.082275
C20	C24	1.408243
C21	H40	1.091555
C21	H39	1.090191
C21	H38	1.090319
C22	H42	1.091562
C22	H43	1.090567
C22	H41	1.089785
C24	C25	1.365263
C24	H44	1.079632
C25	C28	1.505128
C27	H45	1.086498
C29	H47	1.089685
C29	H46	1.090762
C29	H48	1.086595
C30	H49	1.091001
C30	H51	1.086902
C30	H50	1.091700

Solvation input


CPCM Dielectric	-0.03488925Eh
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	-1560.13756115	Eh
Nuclear Repulsion	3248.07664630	Eh
Electronic Energy	-4808.21420745	Eh
One Electron Energy	-8600.14936462	Eh
Two Electron Energy	3791.93515717	Eh
Potential Energy	-3114.14964540	Eh
Kinetic Energy	1554.01208425	Eh
Virial Ratio	2.00394172
Dispersion correction	-0.031748164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63506	-14.78042	-0.14536
y	33.78547	-31.05895	2.72653
z	-4.59840	4.74882	0.15042
μ [Debye]			6.95064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13756115	Eh
Final Single Point Energy	-1560.16930931
CPCM Dielectric	-0.03488925	Eh
Nuclear Repulsion	3248.0766463	Eh
Dispersion correction	-0.031748164	Eh

Report data

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