Fluacrypyrim_CONF190_octanol

Title:	Fluacrypyrim_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344748
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_CONF190_octanol
F	-4.797392	-2.439931	-0.676390
F	-4.123404	-1.736716	-2.596045
F	-3.522615	-3.678524	-1.889553
O	0.733147	-2.324962	0.270024
O	-1.891891	1.329243	0.513649
O	1.292010	2.659416	-0.022219
O	3.963528	-0.113414	2.569187
O	1.455531	3.118212	2.156242
N	-0.572037	-0.450244	0.353573
N	-2.770565	-0.516887	-0.498790
C	2.578253	-0.820144	-0.182412
C	2.965765	0.508971	0.010570
C	1.812722	-1.591147	0.858142
C	2.936885	-1.472263	-1.362711
C	-3.163004	2.007698	0.375168
C	3.707162	1.148628	-0.985908
C	2.627138	1.253261	1.245288
C	3.662422	-0.823791	-2.346190
C	4.052853	0.495554	-2.155091
C	-0.400915	-1.703508	0.009062
C	-3.285457	2.611566	-1.008263
C	-3.212533	3.045953	1.473849
C	-1.764406	0.085004	0.096299
C	-1.401105	-2.461540	-0.628664
C	-2.564286	-1.784025	-0.850880
C	1.744248	2.425342	1.203513
C	3.143739	0.916494	2.441187
C	-3.756350	-2.422571	-1.511978
C	0.523823	3.841018	-0.228540
C	4.425085	-0.404754	3.885165
H	2.444617	-2.359109	1.304821
H	1.436831	-0.953666	1.656723
H	2.646687	-2.504686	-1.516256
H	-3.963603	1.281974	0.532053
H	4.022546	2.173737	-0.835477
H	3.930925	-1.347910	-3.254437
H	4.629459	1.011186	-2.912307
H	-2.487165	3.330977	-1.199551
H	-4.236740	3.138539	-1.092451
H	-3.263345	1.851771	-1.789301
H	-4.174760	3.557522	1.442884
H	-2.431649	3.799691	1.359929
H	-3.112405	2.590698	2.459771
H	-1.235421	-3.491234	-0.908083
H	2.898431	1.477444	3.340174
H	-0.385702	3.851145	0.371341
H	1.105671	4.736841	-0.005408
H	0.261028	3.843588	-1.283128
H	4.986030	0.434004	4.301053
H	5.083843	-1.265345	3.802100
H	3.595512	-0.653610	4.548909

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	1.335020
F2	C28	1.334289
F3	C28	1.332146
O4	C13	1.431730
O4	C20	1.319243
O5	C15	1.447483
O5	C23	1.318546
O6	C26	1.327301
O6	C29	1.424382
O7	C30	1.424680
O7	C27	1.322554
O8	C26	1.212897
N9	C23	1.332075
N9	C20	1.310970
N10	C23	1.314823
N10	C25	1.331224
C11	C14	1.395343
C11	C13	1.504406
C11	C12	1.397839
C12	C17	1.480934
C12	C16	1.397068
C13	H31	1.090220
C13	H32	1.088764
C14	C18	1.383528
C14	H33	1.083369
C15	C22	1.512457
C15	C21	1.514441
C15	H34	1.091901
C16	H35	1.083026
C16	C19	1.383111
C17	C27	1.345534
C17	C26	1.467997
C18	H36	1.082454
C18	C19	1.389110
C19	H37	1.082463
C20	C24	1.407724
C21	H38	1.091519
C21	H39	1.090746
C21	H40	1.089861
C22	H41	1.090203
C22	H42	1.091274
C22	H43	1.090562
C24	C25	1.364330
C24	H44	1.079720
C25	C28	1.505260
C27	H45	1.087667
C29	H46	1.089585
C29	H48	1.086841
C29	H47	1.091253
C30	H49	1.091392
C30	H50	1.086958
C30	H51	1.091181

Solvation input


CPCM Dielectric	-0.03622139Eh
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	-1560.13870035	Eh
Nuclear Repulsion	3127.33098093	Eh
Electronic Energy	-4687.46968128	Eh
One Electron Energy	-8359.70194085	Eh
Two Electron Energy	3672.23225957	Eh
Potential Energy	-3114.13752786	Eh
Kinetic Energy	1553.99882751	Eh
Virial Ratio	2.00395102
Dispersion correction	-0.027384964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88840	-21.38589	1.50252
y	30.53252	-30.78186	-0.24934
z	14.46272	-13.64371	0.81901
μ [Debye]			4.39555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13870035	Eh
Final Single Point Energy	-1560.16608532
CPCM Dielectric	-0.03622139	Eh
Nuclear Repulsion	3127.33098093	Eh
Dispersion correction	-0.027384964	Eh

Report data

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