Fluacrypyrim_CONF176_octanol

Title:	Fluacrypyrim_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344753
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_CONF176_octanol
F	-4.406602	-3.152262	-1.196408
F	-5.026768	-2.027588	0.530339
F	-5.195866	-1.162484	-1.431091
O	0.381563	-1.899495	-1.111900
O	-1.767741	1.656737	0.648336
O	4.704468	-0.177700	-1.334959
O	1.638149	2.494104	0.897996
O	4.417504	1.907707	-2.079881
N	-0.693899	-0.086313	-0.223524
N	-3.042101	-0.121043	0.002753
C	2.169990	-1.102141	0.349512
C	2.930942	0.006133	0.733094
C	1.621515	-1.196520	-1.047438
C	1.962071	-2.135914	1.257685
C	-2.969252	2.346868	1.069673
C	3.446914	0.063199	2.025662
C	3.178361	1.135048	-0.194965
C	2.480909	-2.068271	2.541435
C	3.224193	-0.963245	2.929561
C	-0.728307	-1.296251	-0.727227
C	-3.663675	2.970385	-0.123642
C	-2.540062	3.379772	2.087829
C	-1.863039	0.447689	0.128297
C	-1.924388	-2.016162	-0.905109
C	-3.048047	-1.345095	-0.518219
C	4.142875	1.027045	-1.292690
C	2.528164	2.304374	-0.057993
C	-4.427327	-1.933793	-0.658000
C	5.671928	-0.412036	-2.355400
C	1.025352	3.779263	0.945289
H	1.513009	-0.210185	-1.501144
H	2.289483	-1.782784	-1.679901
H	1.384583	-3.005222	0.968549
H	-3.633169	1.624764	1.548695
H	4.033392	0.924050	2.322355
H	2.305871	-2.879994	3.235736
H	3.631403	-0.901078	3.930330
H	-4.551131	3.507707	0.212614
H	-3.988650	2.224066	-0.847529
H	-3.012004	3.685222	-0.628715
H	-1.990671	2.927797	2.914179
H	-3.426212	3.858082	2.504685
H	-1.923290	4.160215	1.641491
H	-1.925552	-3.009520	-1.327908
H	2.719017	3.133257	-0.735922
H	5.243396	-0.299395	-3.351824
H	6.530340	0.252931	-2.255718
H	6.001128	-1.439477	-2.224164
H	1.774153	4.570853	1.002753
H	0.419191	3.803782	1.845365
H	0.390975	3.944339	0.073561

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	1.332284
F2	C28	1.334270
F3	C28	1.335380
O4	C20	1.320488
O4	C13	1.426818
O5	C15	1.448252
O5	C23	1.319591
O6	C26	1.329881
O6	C29	1.425550
O7	C30	1.424567
O7	C27	1.319863
O8	C26	1.212706
N9	C23	1.332601
N9	C20	1.311049
N10	C23	1.315068
N10	C25	1.330320
C11	C13	1.503729
C11	C14	1.391652
C11	C12	1.398018
C12	C16	1.392916
C12	C17	1.482214
C13	H31	1.091091
C13	H32	1.090824
C14	H33	1.082954
C14	C18	1.386284
C15	H34	1.091642
C15	C22	1.512526
C15	C21	1.514925
C16	H35	1.083073
C16	C19	1.385722
C17	C27	1.344932
C17	C26	1.465248
C18	C19	1.387154
C18	H36	1.082398
C19	H37	1.082231
C20	C24	1.407311
C21	H40	1.091222
C21	H38	1.090578
C21	H39	1.089318
C22	H41	1.090397
C22	H42	1.089868
C22	H43	1.090283
C24	H44	1.079593
C24	C25	1.364780
C25	C28	1.506160
C27	H45	1.087685
C29	H46	1.090499
C29	H48	1.086844
C29	H47	1.090408
C30	H49	1.091155
C30	H51	1.090685
C30	H50	1.085435

Solvation input


CPCM Dielectric	-0.03603573Eh
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	-1560.13919591	Eh
Nuclear Repulsion	3092.09171639	Eh
Electronic Energy	-4652.23091230	Eh
One Electron Energy	-8288.62743503	Eh
Two Electron Energy	3636.39652273	Eh
Potential Energy	-3114.14869897	Eh
Kinetic Energy	1554.00950306	Eh
Virial Ratio	2.00394444
Dispersion correction	-0.026787407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.90917	-26.55933	0.34985
y	29.41224	-28.71673	0.69551
z	9.41522	-8.90307	0.51215
μ [Debye]			2.36869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13919591	Eh
Final Single Point Energy	-1560.16598332
CPCM Dielectric	-0.03603573	Eh
Nuclear Repulsion	3092.09171639	Eh
Dispersion correction	-0.026787407	Eh

Report data

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