Fluacrypyrim_CONF53_octanol

Title:	Fluacrypyrim_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344729
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_CONF53_octanol
F	-4.421417	-1.861713	0.927338
F	-3.788038	-1.757609	-1.120722
F	-3.027244	-3.310781	0.161154
O	1.113987	-1.009904	1.615051
O	-1.774097	2.316029	0.708583
O	-0.010177	-0.391221	-2.156682
O	2.255818	2.440550	-0.435466
O	1.503796	-1.985181	-1.759480
N	-0.381975	0.678698	1.230073
N	-2.541540	0.179917	0.428568
C	3.337566	-0.351624	0.979216
C	3.231368	-0.206806	-0.409603
C	2.172495	-0.075211	1.886177
C	4.549895	-0.752239	1.530946
C	-3.008896	2.848491	0.181116
C	4.337098	-0.481000	-1.207621
C	1.961002	0.216004	-1.046013
C	5.651704	-1.008913	0.727391
C	5.543478	-0.876546	-0.647935
C	-0.089622	-0.597358	1.268239
C	-2.668430	4.215949	-0.369542
C	-4.058310	2.902161	1.271642
C	-1.589524	1.012806	0.788218
C	-1.027223	-1.593082	0.928857
C	-2.239210	-1.113797	0.518802
C	1.156575	-0.827314	-1.681189
C	1.540761	1.493400	-1.018430
C	-3.370901	-2.024746	0.118985
C	-0.846216	-1.342281	-2.808677
C	1.668118	3.736882	-0.386441
H	2.461253	-0.223875	2.927516
H	1.814495	0.947798	1.785243
H	4.633187	-0.868207	2.605095
H	-3.350755	2.203949	-0.631472
H	4.252640	-0.373613	-2.282091
H	6.587426	-1.318078	1.174979
H	6.393743	-1.080580	-1.285895
H	-3.558481	4.660724	-0.814624
H	-1.905147	4.155948	-1.146937
H	-2.314305	4.889465	0.413067
H	-4.982619	3.318833	0.870459
H	-3.734789	3.536694	2.098616
H	-4.288993	1.911780	1.664150
H	-0.774920	-2.641541	0.980435
H	0.609287	1.801962	-1.484558
H	-1.754352	-0.807895	-3.073628
H	-0.380187	-1.723313	-3.718220
H	-1.094656	-2.180797	-2.158758
H	2.414892	4.406862	0.032096
H	0.785322	3.741964	0.254841
H	1.395911	4.087888	-1.383532

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	1.335514
F2	C28	1.335005
F3	C28	1.331827
O4	C20	1.318767
O4	C13	1.437915
O5	C23	1.318635
O5	C15	1.444460
O6	C26	1.333260
O6	C29	1.424280
O7	C30	1.424174
O7	C27	1.322213
O8	C26	1.211341
N9	C20	1.309674
N9	C23	1.328548
N10	C25	1.331631
N10	C23	1.315061
C11	C13	1.502123
C11	C12	1.400382
C11	C14	1.390913
C12	C17	1.482436
C12	C16	1.390918
C13	H31	1.090811
C13	H32	1.088531
C14	H33	1.083597
C14	C18	1.387647
C15	C21	1.512971
C15	H34	1.092063
C15	C22	1.514397
C16	C19	1.387465
C16	H35	1.083121
C17	C27	1.345029
C17	C26	1.462554
C18	C19	1.385913
C18	H36	1.082356
C19	H37	1.082392
C20	C24	1.409164
C21	H40	1.091561
C21	H39	1.091121
C21	H38	1.090006
C22	H42	1.091414
C22	H41	1.090372
C22	H43	1.090015
C24	C25	1.366299
C24	H44	1.079622
C25	C28	1.506787
C27	H45	1.086338
C29	H48	1.089599
C29	H47	1.090705
C29	H46	1.086498
C30	H50	1.091145
C30	H49	1.087068
C30	H51	1.091555

Solvation input


CPCM Dielectric	-0.03489607Eh
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	-1560.13750625	Eh
Nuclear Repulsion	3238.30271893	Eh
Electronic Energy	-4798.44022518	Eh
One Electron Energy	-8580.71205801	Eh
Two Electron Energy	3782.27183283	Eh
Potential Energy	-3114.14821752	Eh
Kinetic Energy	1554.01071127	Eh
Virial Ratio	2.00394257
Dispersion correction	-0.031217540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71316	-13.86163	-0.14848
y	33.40775	-30.66685	2.74090
z	-2.74756	2.80059	0.05303
μ [Debye]			6.97833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13750625	Eh
Final Single Point Energy	-1560.16872379
CPCM Dielectric	-0.03489607	Eh
Nuclear Repulsion	3238.30271893	Eh
Dispersion correction	-0.031217540	Eh

Report data

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