Fluacrypyrim_CONF75_octanol

Title:	Fluacrypyrim_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344726
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_CONF75_octanol
F	-4.693624	-0.239404	-0.241913
F	-3.481355	-0.709301	-1.951371
F	-3.833727	-2.200762	-0.440567
O	0.635578	-1.467280	1.613587
O	-1.012314	2.651606	0.925973
O	2.904968	-2.862326	-0.011640
O	0.635847	0.715022	-1.911481
O	1.073182	-3.308999	-1.208694
N	-0.228844	0.618526	1.315213
N	-2.274732	0.900524	0.175695
C	2.647083	-0.040660	1.249843
C	2.667122	-0.142591	-0.146675
C	1.807050	-0.885534	2.175994
C	3.495539	0.870703	1.874742
C	-1.941691	3.593470	0.346319
C	3.531767	0.684327	-0.866866
C	1.779377	-1.052332	-0.907121
C	4.354578	1.677687	1.148171
C	4.371246	1.586104	-0.235493
C	-0.331695	-0.678615	1.181003
C	-1.160124	4.875124	0.155364
C	-3.143222	3.774745	1.251118
C	-1.204419	1.356242	0.790410
C	-1.436908	-1.297136	0.568108
C	-2.374618	-0.424504	0.091612
C	1.854917	-2.506121	-0.744018
C	0.841432	-0.581874	-1.750713
C	-3.606832	-0.902361	-0.633320
C	3.060129	-4.246530	0.285221
C	-0.330906	1.096821	-2.883850
H	2.385334	-1.742456	2.524382
H	1.537306	-0.299112	3.057590
H	3.474233	0.955600	2.955469
H	-2.262715	3.213344	-0.626670
H	3.551672	0.605713	-1.946873
H	5.000654	2.378571	1.661104
H	5.031921	2.212576	-0.820796
H	-1.795709	5.622972	-0.319040
H	-0.292680	4.722341	-0.488073
H	-0.817310	5.283664	1.107579
H	-3.707589	2.850930	1.374661
H	-3.817306	4.514875	0.818219
H	-2.843314	4.133373	2.237378
H	-1.507889	-2.371210	0.482592
H	0.209673	-1.260963	-2.318917
H	2.206684	-4.636456	0.841257
H	3.203423	-4.840229	-0.618343
H	3.951172	-4.321377	0.903220
H	-0.410512	2.180450	-2.838254
H	-1.306429	0.658453	-2.672947
H	-0.014495	0.805848	-3.887492

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	1.331851
F2	C28	1.338012
F3	C28	1.332096
O4	C13	1.423754
O4	C20	1.320885
O5	C23	1.316529
O5	C15	1.444593
O6	C29	1.424157
O6	C26	1.328859
O7	C27	1.322895
O7	C30	1.423335
O8	C26	1.213114
N9	C23	1.330936
N9	C20	1.308115
N10	C23	1.315722
N10	C25	1.331445
C11	C14	1.393183
C11	C12	1.400376
C11	C13	1.509047
C12	C16	1.396452
C12	C17	1.481215
C13	H31	1.090918
C13	H32	1.092641
C14	C18	1.384585
C14	H33	1.084266
C15	C21	1.513257
C15	H34	1.092822
C15	C22	1.514991
C16	H35	1.083047
C16	C19	1.384398
C17	C27	1.346373
C17	C26	1.464859
C18	H36	1.082475
C18	C19	1.386792
C19	H37	1.082376
C20	C24	1.407020
C21	H39	1.090785
C21	H38	1.090094
C21	H40	1.091394
C22	H42	1.090680
C22	H43	1.091452
C22	H41	1.089590
C24	C25	1.366688
C24	H44	1.079808
C25	C28	1.507390
C27	H45	1.087721
C29	H46	1.090682
C29	H48	1.086960
C29	H47	1.090614
C30	H51	1.091823
C30	H50	1.090088
C30	H49	1.087505

Solvation input


CPCM Dielectric	-0.03484619Eh
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	-1560.13570936	Eh
Nuclear Repulsion	3266.01802630	Eh
Electronic Energy	-4826.15373566	Eh
One Electron Energy	-8636.51375871	Eh
Two Electron Energy	3810.36002305	Eh
Potential Energy	-3114.14283514	Eh
Kinetic Energy	1554.00712578	Eh
Virial Ratio	2.00394373
Dispersion correction	-0.031019992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.41589	-21.71721	0.69868
y	22.44845	-21.44847	0.99998
z	3.84797	-3.73374	0.11423
μ [Debye]			3.11427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13570936	Eh
Final Single Point Energy	-1560.16672935
CPCM Dielectric	-0.03484619	Eh
Nuclear Repulsion	3266.0180263	Eh
Dispersion correction	-0.031019992	Eh

Report data

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