Fluacrypyrim_CONF88_octanol

Title:	Fluacrypyrim_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344718
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_CONF88_octanol
F	-4.000457	-1.456454	1.132599
F	-4.775282	-1.219699	-0.861519
F	-3.432698	-2.841023	-0.414582
O	0.756595	-0.568066	-1.775802
O	-1.856097	2.724617	-0.178552
O	0.665854	-0.939668	1.576729
O	4.531026	-1.610926	-0.897107
O	1.268632	-3.053173	1.174205
N	-0.578124	1.109677	-0.996840
N	-2.736606	0.616664	-0.185815
C	2.388955	0.989494	-0.771413
C	2.775594	0.216912	0.327105
C	1.802953	0.376106	-2.013728
C	2.596225	2.365239	-0.742992
C	-3.028880	3.227982	0.499170
C	3.350356	0.844257	1.430204
C	2.601188	-1.255360	0.351352
C	3.186109	2.977989	0.350820
C	3.560217	2.214105	1.446742
C	-0.391063	-0.156000	-1.274163
C	-3.050549	4.716326	0.227718
C	-2.958571	2.910906	1.980100
C	-1.746459	1.439851	-0.451687
C	-1.376749	-1.137179	-1.055835
C	-2.528611	-0.660720	-0.500020
C	1.468134	-1.862927	1.054804
C	3.478517	-2.078994	-0.244291
C	-3.688986	-1.558370	-0.161974
C	-0.447997	-1.388395	2.343335
C	5.385271	-2.578620	-1.497334
H	1.449971	1.158003	-2.689454
H	2.558051	-0.201449	-2.548130
H	2.285887	2.965928	-1.589820
H	-3.915689	2.763424	0.062192
H	3.644847	0.244681	2.282938
H	3.342084	4.049101	0.351889
H	4.014150	2.681583	2.311006
H	-2.165124	5.210978	0.630742
H	-3.925995	5.160699	0.701121
H	-3.109441	4.927855	-0.840623
H	-2.065302	3.344152	2.433845
H	-2.959604	1.837958	2.171071
H	-3.828573	3.331897	2.485137
H	-1.202305	-2.175166	-1.296830
H	3.349336	-3.158549	-0.211972
H	-1.092260	-2.062600	1.780143
H	-0.121014	-1.889388	3.256000
H	-1.006930	-0.495548	2.611634
H	5.797813	-3.260289	-0.751421
H	6.200058	-2.031936	-1.965523
H	4.857540	-3.152831	-2.261076

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	1.335410
F2	C28	1.335702
F3	C28	1.332176
O4	C13	1.429313
O4	C20	1.318544
O5	C15	1.445027
O5	C23	1.318047
O6	C26	1.329837
O6	C29	1.424677
O7	C27	1.324021
O7	C30	1.423530
O8	C26	1.212742
N9	C23	1.330869
N9	C20	1.309136
N10	C25	1.331802
N10	C23	1.314806
C11	C14	1.391561
C11	C12	1.397539
C11	C13	1.504324
C12	C16	1.393105
C12	C17	1.482764
C13	H32	1.090563
C13	H31	1.092046
C14	C18	1.385587
C14	H33	1.083630
C15	C21	1.513051
C15	H34	1.092334
C15	C22	1.516125
C16	C19	1.385929
C16	H35	1.083223
C17	C27	1.342710
C17	C26	1.465535
C18	C19	1.387271
C18	H36	1.082409
C19	H37	1.082378
C20	C24	1.407820
C21	H38	1.091369
C21	H40	1.090672
C21	H39	1.089947
C22	H42	1.089811
C22	H41	1.091566
C22	H43	1.090504
C24	H44	1.079781
C24	C25	1.364819
C25	C28	1.505497
C27	H45	1.087737
C29	H47	1.091270
C29	H46	1.089409
C29	H48	1.086999
C30	H50	1.087172
C30	H49	1.091444
C30	H51	1.091568

Solvation input


CPCM Dielectric	-0.03595217Eh
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	-1560.13824839	Eh
Nuclear Repulsion	3199.34332984	Eh
Electronic Energy	-4759.48157823	Eh
One Electron Energy	-8503.44891725	Eh
Two Electron Energy	3743.96733902	Eh
Potential Energy	-3114.15137212	Eh
Kinetic Energy	1554.01312373	Eh
Virial Ratio	2.00394149
Dispersion correction	-0.029226675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.51557	-21.82162	1.69396
y	23.17063	-22.56971	0.60092
z	6.55332	-7.19275	-0.63943
μ [Debye]			4.84909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13824839	Eh
Final Single Point Energy	-1560.16747506
CPCM Dielectric	-0.03595217	Eh
Nuclear Repulsion	3199.34332984	Eh
Dispersion correction	-0.029226675	Eh

Report data

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