Fluacrypyrim_CONF82_octanol

Title:	Fluacrypyrim_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344723
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_CONF82_octanol
F	-3.876932	-2.205611	-0.487003
F	-4.745327	-0.250343	-0.266945
F	-3.502193	-0.685635	-1.964670
O	0.583792	-1.506254	1.605232
O	-1.134412	2.610766	1.129138
O	3.011739	-2.821514	0.076061
O	0.642626	0.620451	-1.953049
O	1.222246	-3.365072	-1.143222
N	-0.309371	0.576066	1.389033
N	-2.356510	0.882938	0.258648
C	2.552155	-0.015011	1.321776
C	2.628238	-0.112575	-0.073648
C	1.735781	-0.922168	2.207223
C	3.304294	0.957112	1.976556
C	-2.065959	3.575122	0.592687
C	3.458487	0.774158	-0.761977
C	1.821954	-1.074392	-0.860733
C	4.128466	1.825554	1.281378
C	4.205231	1.734123	-0.100210
C	-0.389045	-0.714999	1.190545
C	-1.780869	3.807823	-0.876997
C	-1.886041	4.826060	1.424604
C	-1.296423	1.323420	0.902661
C	-1.478558	-1.318159	0.537045
C	-2.430598	-0.437496	0.103137
C	1.959061	-2.521919	-0.676910
C	0.903562	-0.661985	-1.754474
C	-3.650062	-0.902771	-0.652330
C	3.221437	-4.192229	0.400164
C	-0.222964	0.930303	-3.041030
H	2.332810	-1.778741	2.522586
H	1.443620	-0.382155	3.110769
H	3.232454	1.041778	3.054894
H	-3.082466	3.195193	0.718393
H	3.525801	0.700142	-1.840182
H	4.698309	2.574223	1.816398
H	4.839915	2.407690	-0.661201
H	-0.757255	4.154781	-1.029129
H	-2.455153	4.573163	-1.263406
H	-1.937013	2.907226	-1.469701
H	-2.577813	5.595043	1.080826
H	-0.873613	5.223973	1.337915
H	-2.096118	4.639637	2.478233
H	-1.531207	-2.387127	0.393546
H	0.335904	-1.380965	-2.340939
H	4.104078	-4.216818	1.033594
H	2.376347	-4.608825	0.949085
H	3.405342	-4.794458	-0.489617
H	-1.203863	0.469993	-2.914490
H	0.207828	0.605491	-3.989707
H	-0.333113	2.011192	-3.057346

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	1.332740
F2	C28	1.331837
F3	C28	1.338376
O4	C13	1.425001
O4	C20	1.320781
O5	C23	1.317118
O5	C15	1.444141
O6	C29	1.424035
O6	C26	1.328478
O7	C27	1.323692
O7	C30	1.424415
O8	C26	1.212951
N9	C23	1.330176
N9	C20	1.308661
N10	C23	1.316268
N10	C25	1.331623
C11	C14	1.392650
C11	C12	1.400898
C11	C13	1.507785
C12	C16	1.396211
C12	C17	1.481448
C13	H31	1.090695
C13	H32	1.092414
C14	C18	1.384458
C14	H33	1.084040
C15	H34	1.092444
C15	C21	1.515057
C15	C22	1.513044
C16	H35	1.082837
C16	C19	1.384592
C17	C27	1.346216
C17	C26	1.465580
C18	H36	1.082346
C18	C19	1.386736
C19	H37	1.082233
C20	C24	1.406379
C21	H38	1.091471
C21	H39	1.090741
C21	H40	1.089382
C22	H42	1.091265
C22	H41	1.089985
C22	H43	1.090422
C24	C25	1.367561
C24	H44	1.079841
C25	C28	1.508079
C27	H45	1.087708
C29	H46	1.086689
C29	H47	1.090433
C29	H48	1.090051
C30	H50	1.091363
C30	H49	1.090899
C30	H51	1.086609

Solvation input


CPCM Dielectric	-0.03495924Eh
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	-1560.13609293	Eh
Nuclear Repulsion	3260.76816617	Eh
Electronic Energy	-4820.90425910	Eh
One Electron Energy	-8626.09447561	Eh
Two Electron Energy	3805.19021651	Eh
Potential Energy	-3114.14293568	Eh
Kinetic Energy	1554.00684276	Eh
Virial Ratio	2.00394416
Dispersion correction	-0.030851075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.40976	-23.65759	0.75217
y	22.42310	-21.43149	0.99162
z	1.83923	-1.80524	0.03399
μ [Debye]			3.16475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13609293	Eh
Final Single Point Energy	-1560.166944
CPCM Dielectric	-0.03495924	Eh
Nuclear Repulsion	3260.76816617	Eh
Dispersion correction	-0.030851075	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License