Fluacrypyrim_CONF45_octanol

Title:	Fluacrypyrim_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344736
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_CONF45_octanol
F	-3.929809	-2.418435	0.134443
F	-3.632538	-0.904266	1.635959
F	-4.800925	-0.468984	-0.115700
O	0.804974	-1.642448	-1.268811
O	-1.284641	2.399275	-1.402970
O	0.963642	-2.844567	1.864169
O	0.043477	1.063668	1.814256
O	2.972522	-2.486923	0.957014
N	-0.235376	0.375085	-1.438304
N	-2.441159	0.654627	-0.654978
C	2.569805	0.088016	-0.915547
C	2.382880	0.250495	0.462768
C	2.009258	-1.043131	-1.741759
C	3.357836	1.006131	-1.605370
C	-0.031069	3.053229	-1.714176
C	2.988985	1.334885	1.098867
C	1.525323	-0.650863	1.265373
C	3.961580	2.072429	-0.959528
C	3.773776	2.239987	0.404176
C	-0.269914	-0.893787	-1.106928
C	-0.171531	4.476351	-1.219553
C	0.255987	2.977167	-3.198880
C	-1.309067	1.102777	-1.169273
C	-1.407944	-1.496974	-0.556435
C	-2.462435	-0.640205	-0.365687
C	1.903926	-2.062212	1.340974
C	0.422665	-0.200325	1.896529
C	-3.721939	-1.113894	0.315577
C	1.259498	-4.233027	1.988285
C	-1.111221	1.466352	2.545293
H	1.865247	-0.702793	-2.769825
H	2.718257	-1.871178	-1.773708
H	3.492554	0.887963	-2.674621
H	0.767844	2.556680	-1.158000
H	2.850918	1.460780	2.165636
H	4.568204	2.771092	-1.521235
H	4.234224	3.069208	0.925537
H	-0.373435	4.507785	-0.148109
H	-0.969031	5.009812	-1.739518
H	0.760298	5.014463	-1.395032
H	0.348327	1.948666	-3.546203
H	1.200169	3.480335	-3.411670
H	-0.524470	3.471413	-3.780254
H	-1.422704	-2.543535	-0.290083
H	-0.195239	-0.857115	2.502865
H	0.374705	-4.688274	2.425901
H	1.450789	-4.690862	1.017186
H	2.112587	-4.409275	2.644352
H	-1.285096	0.827431	3.412280
H	-1.990762	1.453857	1.902905
H	-0.938893	2.484726	2.887514

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	1.333359
F2	C28	1.339905
F3	C28	1.328954
O4	C13	1.425889
O4	C20	1.319880
O5	C15	1.447739
O5	C23	1.317618
O6	C29	1.425046
O6	C26	1.330393
O7	C30	1.424745
O7	C27	1.322207
O8	C26	1.212313
N9	C20	1.311884
N9	C23	1.324661
N10	C25	1.326926
N10	C23	1.321730
C11	C12	1.400390
C11	C14	1.392761
C11	C13	1.508752
C12	C16	1.395667
C12	C17	1.480549
C13	H32	1.090579
C13	H31	1.092469
C14	C18	1.385139
C14	H33	1.084163
C15	C21	1.513161
C15	C22	1.514111
C15	H34	1.092774
C16	C19	1.384811
C16	H35	1.083009
C17	C26	1.463203
C17	C27	1.348035
C18	C19	1.386735
C18	H36	1.082422
C19	H37	1.082329
C20	C24	1.400710
C21	H38	1.090755
C21	H39	1.091307
C21	H40	1.090258
C22	H41	1.089483
C22	H43	1.091507
C22	H42	1.090842
C24	C25	1.372002
C24	H44	1.080024
C25	C28	1.508261
C27	H45	1.086656
C29	H46	1.087022
C29	H48	1.090527
C29	H47	1.090522
C30	H51	1.088071
C30	H50	1.089225
C30	H49	1.090926

Solvation input


CPCM Dielectric	-0.03424791Eh
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	-1560.13270890	Eh
Nuclear Repulsion	3318.49513505	Eh
Electronic Energy	-4878.62784395	Eh
One Electron Energy	-8740.70971520	Eh
Two Electron Energy	3862.08187125	Eh
Potential Energy	-3114.13920738	Eh
Kinetic Energy	1554.00649848	Eh
Virial Ratio	2.00394220
Dispersion correction	-0.033957956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.59375	-29.12332	0.47042
y	21.52455	-21.07338	0.45117
z	-5.18605	5.52673	0.34068
μ [Debye]			1.86941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.1327089	Eh
Final Single Point Energy	-1560.16666686
CPCM Dielectric	-0.03424791	Eh
Nuclear Repulsion	3318.49513505	Eh
Dispersion correction	-0.033957956	Eh

Report data

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