Fluacrypyrim_CONF96_octanol

Title:	Fluacrypyrim_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344713
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_CONF96_octanol
F	-3.554765	-1.313919	2.273432
F	-4.851191	-0.273621	0.906607
F	-3.886093	-2.096585	0.295493
O	0.472118	1.401058	1.335610
O	-1.585830	1.022854	-2.644675
O	0.873644	-1.796930	0.295237
O	4.204918	0.612512	2.441008
O	1.265969	-2.277495	2.441069
N	-0.588406	1.243879	-0.679452
N	-2.616361	0.050535	-0.850566
C	2.353627	1.327743	-0.260018
C	2.842380	0.052297	0.037279
C	1.537817	2.126434	0.719299
C	2.659937	1.906050	-1.488347
C	-2.624425	0.538500	-3.524807
C	3.613741	-0.615694	-0.912350
C	2.565632	-0.612133	1.334324
C	3.442826	1.241693	-2.418558
C	3.917114	-0.030385	-2.131606
C	-0.541596	0.984207	0.602964
C	-2.013545	0.512084	-4.909340
C	-3.842436	1.436744	-3.446614
C	-1.625109	0.753105	-1.354920
C	-1.545530	0.257221	1.269169
C	-2.554672	-0.178045	0.460571
C	1.524546	-1.638651	1.442908
C	3.251794	-0.305834	2.447296
C	-3.716413	-0.973368	0.994610
C	-0.139302	-2.796996	0.238263
C	4.837838	0.879404	3.688349
H	2.151617	2.452984	1.559503
H	1.143745	3.022440	0.235288
H	2.270598	2.890512	-1.720539
H	-2.892776	-0.477476	-3.225954
H	3.988018	-1.607075	-0.686190
H	3.668947	1.710160	-3.367835
H	4.521164	-0.565615	-2.853185
H	-1.724591	1.510887	-5.241355
H	-2.741711	0.121633	-5.620549
H	-1.134990	-0.133232	-4.948020
H	-4.607532	1.072800	-4.133716
H	-3.596231	2.461024	-3.732504
H	-4.279655	1.450152	-2.448449
H	-1.489743	0.060540	2.329307
H	3.043846	-0.804968	3.391338
H	-0.589628	-2.712165	-0.747242
H	0.287183	-3.795528	0.347932
H	-0.905529	-2.652910	0.999325
H	4.128134	1.283787	4.412530
H	5.610028	1.620455	3.497596
H	5.301896	-0.019808	4.097977

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	1.333226
F2	C28	1.336081
F3	C28	1.333856
O4	C13	1.428889
O4	C20	1.318390
O5	C23	1.318247
O5	C15	1.444960
O6	C26	1.328862
O6	C29	1.424583
O7	C30	1.423966
O7	C27	1.323573
O8	C26	1.212975
N9	C20	1.309279
N9	C23	1.331116
N10	C25	1.332342
N10	C23	1.315507
C11	C13	1.504166
C11	C14	1.391782
C11	C12	1.397865
C12	C17	1.483369
C12	C16	1.393917
C13	H31	1.090563
C13	H32	1.091964
C14	C18	1.385488
C14	H33	1.083819
C15	C21	1.513540
C15	C22	1.515423
C15	H34	1.092489
C16	C19	1.386076
C16	H35	1.083544
C17	C26	1.466080
C17	C27	1.342886
C18	H36	1.082460
C18	C19	1.387614
C19	H37	1.082600
C20	C24	1.407203
C21	H39	1.090182
C21	H38	1.091483
C21	H40	1.090774
C22	H42	1.091558
C22	H41	1.090842
C22	H43	1.089804
C24	C25	1.364425
C24	H44	1.079670
C25	C28	1.505782
C27	H45	1.087930
C29	H47	1.091322
C29	H46	1.086835
C29	H48	1.089532
C30	H49	1.091624
C30	H50	1.087116
C30	H51	1.091663

Solvation input


CPCM Dielectric	-0.03590026Eh
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	-1560.13802772	Eh
Nuclear Repulsion	3193.59595892	Eh
Electronic Energy	-4753.73398664	Eh
One Electron Energy	-8491.96275288	Eh
Two Electron Energy	3738.22876623	Eh
Potential Energy	-3114.14128761	Eh
Kinetic Energy	1554.00325989	Eh
Virial Ratio	2.00394772
Dispersion correction	-0.029000817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.44812	-21.91485	1.53327
y	9.99151	-8.88673	1.10478
z	-19.99690	19.94427	-0.05264
μ [Debye]			4.80543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13802772	Eh
Final Single Point Energy	-1560.16702854
CPCM Dielectric	-0.03590026	Eh
Nuclear Repulsion	3193.59595892	Eh
Dispersion correction	-0.029000817	Eh

Report data

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