Fluacrypyrim_CONF87_octanol

Title:	Fluacrypyrim_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344719
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_CONF87_octanol
F	-3.890292	-1.627291	1.212060
F	-4.781515	-1.115298	-0.676014
F	-3.435249	-2.789531	-0.541573
O	0.738674	-0.396117	-1.740221
O	-1.830941	2.726000	0.219407
O	0.761056	-1.176676	1.526320
O	4.514024	-1.521378	-1.167545
O	1.354047	-3.227011	0.866336
N	-0.576297	1.196979	-0.774089
N	-2.712535	0.623679	0.046214
C	2.413621	1.025554	-0.619661
C	2.837853	0.125524	0.361895
C	1.779153	0.569628	-1.904779
C	2.632207	2.387271	-0.435347
C	-3.013539	3.184318	0.910481
C	3.463415	0.615752	1.506056
C	2.655450	-1.338717	0.212945
C	3.271203	2.864137	0.697699
C	3.685530	1.973090	1.676798
C	-0.395094	-0.037272	-1.171434
C	-4.097830	3.534118	-0.087749
C	-2.572735	4.374044	1.735207
C	-1.732192	1.472101	-0.174642
C	-1.374280	-1.037162	-1.019048
C	-2.510109	-0.620066	-0.387578
C	1.549712	-2.029890	0.881294
C	3.492451	-2.075849	-0.534362
C	-3.658788	-1.551615	-0.101063
C	-0.336154	-1.712746	2.261342
C	5.314316	-2.388816	-1.963618
H	1.404607	1.428648	-2.465017
H	2.510212	0.062666	-2.535491
H	2.293052	3.085213	-1.191497
H	-3.363009	2.391026	1.574477
H	3.789903	-0.081318	2.268106
H	3.435333	3.927151	0.818651
H	4.179911	2.332761	2.569970
H	-3.766063	4.315571	-0.773734
H	-4.976047	3.905336	0.441764
H	-4.410749	2.669513	-0.673383
H	-2.188965	5.180123	1.107327
H	-1.799850	4.096008	2.452648
H	-3.421222	4.763601	2.297718
H	-1.205516	-2.046942	-1.362239
H	3.360752	-3.150288	-0.641233
H	-0.985290	-2.330940	1.642352
H	0.011105	-2.301532	3.111940
H	-0.895275	-0.856040	2.628728
H	5.731475	-3.202217	-1.367056
H	6.128429	-1.788379	-2.361529
H	4.739967	-2.804669	-2.793038

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	1.335520
F2	C28	1.334712
F3	C28	1.332837
O4	C13	1.429104
O4	C20	1.318225
O5	C15	1.444360
O5	C23	1.318062
O6	C26	1.328913
O6	C29	1.425306
O7	C30	1.423604
O7	C27	1.323620
O8	C26	1.213098
N9	C23	1.330835
N9	C20	1.309234
N10	C25	1.332687
N10	C23	1.315169
C11	C12	1.397669
C11	C14	1.391411
C11	C13	1.503977
C12	C16	1.393110
C12	C17	1.483057
C13	H31	1.091818
C13	H32	1.090530
C14	H33	1.083472
C14	C18	1.385464
C15	C22	1.513251
C15	H34	1.091940
C15	C21	1.514764
C16	H35	1.083153
C16	C19	1.385949
C17	C26	1.465287
C17	C27	1.342536
C18	H36	1.082389
C18	C19	1.387179
C19	H37	1.082373
C20	C24	1.407767
C21	H38	1.091473
C21	H39	1.090620
C21	H40	1.090150
C22	H41	1.091456
C22	H42	1.090586
C22	H43	1.090002
C24	H44	1.079776
C24	C25	1.364856
C25	C28	1.506432
C27	H45	1.087743
C29	H47	1.091226
C29	H46	1.089353
C29	H48	1.086984
C30	H50	1.087032
C30	H49	1.091572
C30	H51	1.091214

Solvation input


CPCM Dielectric	-0.03588113Eh
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	-1560.13839495	Eh
Nuclear Repulsion	3187.46155413	Eh
Electronic Energy	-4747.59994908	Eh
One Electron Energy	-8479.65841849	Eh
Two Electron Energy	3732.05846942	Eh
Potential Energy	-3114.15417017	Eh
Kinetic Energy	1554.01577523	Eh
Virial Ratio	2.00393987
Dispersion correction	-0.028841479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.83217	-20.21507	1.61710
y	23.67623	-22.95987	0.71636
z	3.97754	-4.72972	-0.75217
μ [Debye]			4.88526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13839495	Eh
Final Single Point Energy	-1560.16723643
CPCM Dielectric	-0.03588113	Eh
Nuclear Repulsion	3187.46155413	Eh
Dispersion correction	-0.028841479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License