Fluacrypyrim_CONF2_octanol

Title:	Fluacrypyrim_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344747
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_CONF2_octanol
F	-4.117634	-2.422739	1.240902
F	-4.303475	-1.464992	-0.675197
F	-2.992771	-3.153012	-0.443042
O	1.047179	-1.101511	1.632850
O	-1.836283	2.284802	0.961474
O	1.281814	-1.624149	-1.838637
O	2.246309	2.556428	-0.067558
O	-0.190977	0.020652	-2.171669
N	-0.447170	0.611838	1.368852
N	-2.607303	0.173326	0.530149
C	3.234750	-0.409107	0.925644
C	3.081317	-0.116943	-0.436590
C	2.121137	-0.186613	1.908295
C	4.445488	-0.919275	1.381863
C	-2.979391	2.868790	0.297905
C	4.144976	-0.355341	-1.301899
C	1.819286	0.452239	-0.967752
C	5.502591	-1.144077	0.512135
C	5.349236	-0.863739	-0.836599
C	-0.157466	-0.665843	1.318347
C	-2.741361	2.900287	-1.198957
C	-3.136774	4.252263	0.888022
C	-1.649649	0.978145	0.944260
C	-1.096413	-1.630806	0.915659
C	-2.310215	-1.122113	0.539563
C	0.866632	-0.368583	-1.717667
C	1.472441	1.734043	-0.751843
C	-3.439367	-2.044699	0.151310
C	0.447345	-2.527879	-2.557753
C	1.704295	3.845471	0.213733
H	2.463058	-0.405109	2.920622
H	1.761488	0.840204	1.895553
H	4.562325	-1.146082	2.435062
H	-3.865403	2.271576	0.522294
H	4.031353	-0.128217	-2.354879
H	6.437248	-1.540783	0.886930
H	6.164510	-1.036700	-1.527341
H	-1.871562	3.512219	-1.446974
H	-3.608181	3.335764	-1.698066
H	-2.591698	1.903983	-1.615560
H	-2.257959	4.871553	0.698961
H	-3.309307	4.212791	1.964065
H	-3.996190	4.746249	0.434123
H	-0.853445	-2.683114	0.898793
H	0.541349	2.136876	-1.144102
H	-0.529515	-2.642216	-2.086535
H	0.311329	-2.212901	-3.592989
H	0.963247	-3.484451	-2.542918
H	2.463791	4.391523	0.767586
H	0.803529	3.765435	0.824292
H	1.474465	4.386077	-0.706125

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	1.337973
F2	C28	1.328855
F3	C28	1.334564
O4	C13	1.437461
O4	C20	1.319048
O5	C23	1.320031
O5	C15	1.445013
O6	C29	1.424849
O6	C26	1.327952
O7	C30	1.426372
O7	C27	1.320392
O8	C26	1.214973
N9	C23	1.326806
N9	C20	1.311087
N10	C25	1.329102
N10	C23	1.317696
C11	C14	1.390789
C11	C13	1.501746
C11	C12	1.401636
C12	C16	1.391748
C12	C17	1.482843
C13	H32	1.088055
C13	H31	1.090622
C14	H33	1.083661
C14	C18	1.387238
C15	H34	1.091802
C15	C21	1.515997
C15	C22	1.512285
C16	H35	1.083172
C16	C19	1.387521
C17	C27	1.345340
C17	C26	1.464128
C18	H36	1.082326
C18	C19	1.386070
C19	H37	1.082456
C20	C24	1.405323
C21	H38	1.092027
C21	H40	1.090220
C21	H39	1.090929
C22	H41	1.091595
C22	H42	1.090502
C22	H43	1.090249
C24	H44	1.080125
C24	C25	1.368770
C25	C28	1.508937
C27	H45	1.087692
C29	H48	1.086925
C29	H46	1.090585
C29	H47	1.090608
C30	H50	1.091131
C30	H49	1.087088
C30	H51	1.091428

Solvation input


CPCM Dielectric	-0.03236848Eh
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	-1560.13626993	Eh
Nuclear Repulsion	3242.67847303	Eh
Electronic Energy	-4802.81474295	Eh
One Electron Energy	-8590.16752172	Eh
Two Electron Energy	3787.35277877	Eh
Potential Energy	-3114.13389481	Eh
Kinetic Energy	1553.99762488	Eh
Virial Ratio	2.00395023
Dispersion correction	-0.031307026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.50180	-18.17539	1.32640
y	30.38676	-29.09173	1.29503
z	-4.45282	4.85888	0.40607
μ [Debye]			4.82362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13626993	Eh
Final Single Point Energy	-1560.16757695
CPCM Dielectric	-0.03236848	Eh
Nuclear Repulsion	3242.67847303	Eh
Dispersion correction	-0.031307026	Eh

Report data

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