Fluacrypyrim_CONF181_octanol

Title:	Fluacrypyrim_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344751
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_CONF181_octanol
F	-3.022452	-3.322148	0.385345
F	-4.462502	-1.778902	0.806412
F	-4.311732	-2.592161	-1.178415
O	0.792986	-0.689108	-1.370124
O	-2.728495	2.203567	-0.954541
O	1.547018	-2.046048	1.428260
O	2.474364	2.491507	1.269659
O	0.114661	-0.669375	2.449302
N	-0.933368	0.804285	-1.191542
N	-3.073251	0.059225	-0.533507
C	3.031720	-0.009061	-0.991043
C	3.146513	-0.084802	0.402167
C	1.727558	0.371719	-1.623189
C	4.138439	-0.281828	-1.785932
C	-1.919724	3.341408	-1.323392
C	4.371432	-0.425953	0.964199
C	1.989657	0.218907	1.279612
C	5.358744	-0.617787	-1.215916
C	5.474384	-0.689941	0.163484
C	-0.474494	-0.426413	-1.119942
C	-1.080372	3.795768	-0.146205
C	-2.895555	4.402996	-1.782597
C	-2.211647	0.992457	-0.894743
C	-1.291882	-1.510416	-0.769443
C	-2.588826	-1.173333	-0.479661
C	1.112531	-0.842147	1.781800
C	1.729370	1.476948	1.675256
C	-3.602211	-2.225595	-0.105555
C	0.822352	-3.177143	1.904003
C	2.213122	3.757255	1.869372
H	1.351605	1.313206	-1.223933
H	1.833867	0.486838	-2.703859
H	4.045588	-0.228452	-2.864253
H	-1.270647	3.057816	-2.155061
H	4.464518	-0.480148	2.041974
H	6.212816	-0.823766	-1.848019
H	6.421173	-0.950591	0.618899
H	-1.707736	4.075269	0.702176
H	-0.494814	4.670062	-0.433127
H	-0.382222	3.024336	0.177335
H	-3.496123	4.057900	-2.625031
H	-2.347306	5.287213	-2.107533
H	-3.568289	4.703818	-0.977473
H	-0.903949	-2.517265	-0.725288
H	0.900631	1.698898	2.343917
H	0.891415	-3.264326	2.990180
H	-0.228902	-3.145909	1.614285
H	1.292301	-4.045994	1.447771
H	2.519617	3.762144	2.916788
H	1.156895	4.023207	1.800422
H	2.800502	4.491426	1.323718

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	1.333991
F2	C28	1.330909
F3	C28	1.337467
O4	C20	1.318372
O4	C13	1.436252
O5	C23	1.318141
O5	C15	1.443899
O6	C29	1.425078
O6	C26	1.327835
O7	C27	1.322443
O7	C30	1.424788
O8	C26	1.212911
N9	C23	1.325706
N9	C20	1.315412
N10	C25	1.325431
N10	C23	1.320521
C11	C12	1.399982
C11	C13	1.498479
C11	C14	1.389632
C12	C17	1.483396
C12	C16	1.390212
C13	H32	1.091971
C13	H31	1.089561
C14	H33	1.083627
C14	C18	1.388139
C15	H34	1.092428
C15	C22	1.513302
C15	C21	1.515495
C16	H35	1.083144
C16	C19	1.388286
C17	C27	1.344229
C17	C26	1.465394
C18	C19	1.386118
C18	H36	1.082322
C19	H37	1.082474
C20	C24	1.402154
C21	H39	1.090684
C21	H40	1.089587
C21	H38	1.091539
C22	H42	1.089954
C22	H43	1.091462
C22	H41	1.090627
C24	C25	1.371008
C24	H44	1.079901
C25	C28	1.508032
C27	H45	1.087740
C29	H48	1.088072
C29	H46	1.091857
C29	H47	1.090893
C30	H51	1.087088
C30	H49	1.091349
C30	H50	1.091375

Solvation input


CPCM Dielectric	-0.03956616Eh
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	-1560.13767420	Eh
Nuclear Repulsion	3176.61013122	Eh
Electronic Energy	-4736.74780541	Eh
One Electron Energy	-8457.40054070	Eh
Two Electron Energy	3720.65273529	Eh
Potential Energy	-3114.13243298	Eh
Kinetic Energy	1553.99475878	Eh
Virial Ratio	2.00395298
Dispersion correction	-0.029218490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.08916	-26.08172	3.00744
y	34.59009	-32.56445	2.02564
z	0.50708	-1.04069	-0.53361
μ [Debye]			9.31583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.1376742	Eh
Final Single Point Energy	-1560.16689269
CPCM Dielectric	-0.03956616	Eh
Nuclear Repulsion	3176.61013122	Eh
Dispersion correction	-0.029218490	Eh

Report data

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