Fluacrypyrim_CONF158_octanol

Title:	Fluacrypyrim_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344761
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_CONF158_octanol
F	-5.080172	-1.709516	-1.205766
F	-4.088158	-3.524522	-0.609127
F	-4.697247	-2.090878	0.876183
O	0.521555	-1.872114	-1.375489
O	-1.746442	1.721499	0.108403
O	4.255664	0.729603	-1.616049
O	1.264299	1.960589	1.711449
O	3.494815	2.830023	-1.633039
N	-0.613461	-0.060171	-0.572544
N	-2.920327	-0.225475	-0.112334
C	2.407820	-1.184045	-0.024691
C	2.901897	-0.049250	0.624403
C	1.735310	-1.109474	-1.368223
C	2.567924	-2.435026	0.568868
C	-2.966754	2.418735	0.451853
C	3.536103	-0.198865	1.858853
C	2.769415	1.313343	0.057779
C	3.196181	-2.570020	1.795172
C	3.682371	-1.444209	2.445322
C	-0.591653	-1.319370	-0.932963
C	-2.745873	3.869191	0.082248
C	-3.281571	2.230813	1.921287
C	-1.787396	0.437679	-0.191470
C	-1.735400	-2.139536	-0.893837
C	-2.867231	-1.508830	-0.463433
C	3.518929	1.725748	-1.132319
C	1.988358	2.240108	0.643336
C	-4.190165	-2.221264	-0.351017
C	5.021981	0.986608	-2.789339
C	0.621643	3.057712	2.351485
H	1.533806	-0.085747	-1.679510
H	2.352854	-1.582000	-2.132335
H	2.198700	-3.319976	0.064381
H	-3.780609	2.013880	-0.153145
H	3.927060	0.677784	2.360435
H	3.311595	-3.550916	2.238054
H	4.178967	-1.536196	3.402699
H	-1.947969	4.323821	0.671848
H	-3.659696	4.432993	0.271073
H	-2.502235	3.980926	-0.974898
H	-2.487875	2.634623	2.552308
H	-3.428494	1.181593	2.176986
H	-4.203520	2.759572	2.166725
H	-1.692982	-3.178057	-1.185738
H	1.924726	3.251684	0.248091
H	5.765636	1.766564	-2.622149
H	5.531131	0.055180	-3.022950
H	4.388140	1.267070	-3.631214
H	-0.014063	2.641072	3.128338
H	0.010429	3.628873	1.651720
H	1.354734	3.722826	2.811248

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	1.335887
F2	C28	1.332482
F3	C28	1.334224
O4	C20	1.319313
O4	C13	1.433483
O5	C15	1.446809
O5	C23	1.319013
O6	C26	1.330067
O6	C29	1.424747
O7	C30	1.423493
O7	C27	1.320325
O8	C26	1.212735
N9	C23	1.330863
N9	C20	1.309946
N10	C23	1.315131
N10	C25	1.331574
C11	C12	1.397567
C11	C14	1.393879
C11	C13	1.504297
C12	C16	1.395876
C12	C17	1.481646
C13	H32	1.090187
C13	H31	1.088816
C14	H33	1.083499
C14	C18	1.384468
C15	C21	1.513016
C15	H34	1.091920
C15	C22	1.514484
C16	C19	1.384277
C16	H35	1.083026
C17	C27	1.346039
C17	C26	1.465668
C18	H36	1.082415
C18	C19	1.387994
C19	H37	1.082423
C20	C24	1.407963
C21	H38	1.091315
C21	H40	1.090597
C21	H39	1.090229
C22	H42	1.089877
C22	H41	1.091423
C22	H43	1.090787
C24	H44	1.079598
C24	C25	1.365313
C25	C28	1.506769
C27	H45	1.087913
C29	H47	1.086907
C29	H48	1.090489
C29	H46	1.090553
C30	H51	1.091412
C30	H50	1.090632
C30	H49	1.086836

Solvation input


CPCM Dielectric	-0.03530733Eh
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	-1560.13869187	Eh
Nuclear Repulsion	3117.03448541	Eh
Electronic Energy	-4677.17317728	Eh
One Electron Energy	-8338.59681588	Eh
Two Electron Energy	3661.42363859	Eh
Potential Energy	-3114.13664173	Eh
Kinetic Energy	1553.99794985	Eh
Virial Ratio	2.00395158
Dispersion correction	-0.027390579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.30855	-24.77502	0.53353
y	30.66821	-30.18533	0.48287
z	8.96981	-8.33712	0.63269
μ [Debye]			2.43551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13869187	Eh
Final Single Point Energy	-1560.16608245
CPCM Dielectric	-0.03530733	Eh
Nuclear Repulsion	3117.03448541	Eh
Dispersion correction	-0.027390579	Eh

Report data

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