fluindapyr_CONF13_octanol

Title:	fluindapyr_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422612
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF13_octanol
F	4.796031	1.737454	0.361398
F	-2.742817	1.919072	-1.844512
F	-2.740030	2.657952	0.204208
O	-0.730769	-0.817874	1.595809
N	-0.521460	0.409825	-0.291403
N	-4.717890	-1.178517	0.404050
N	-4.844446	0.023168	-0.137678
C	4.062378	-1.168166	0.103349
C	3.142166	-2.219954	-0.543216
C	1.692757	-1.785779	-0.280382
C	3.173994	0.056979	0.041217
C	1.832565	-0.288670	-0.133554
C	4.343397	-1.514115	1.569375
C	5.375781	-1.051113	-0.664895
C	0.755545	-2.271727	-1.379703
C	0.854492	0.700581	-0.147825
C	3.511394	1.388193	0.172885
C	1.231252	2.036023	-0.037102
C	2.560992	2.390277	0.112833
C	-1.236371	-0.275541	0.625052
C	-2.688430	-0.369160	0.375252
C	-3.629651	0.530873	-0.170957
C	-3.452848	-1.456376	0.740555
C	-3.460911	1.914197	-0.676913
C	-5.866416	-2.044181	0.551194
H	3.348781	-3.229337	-0.180605
H	3.314767	-2.225095	-1.625134
H	1.347800	-2.193587	0.676119
H	3.422877	-1.673452	2.134664
H	4.937572	-2.428000	1.639394
H	4.901850	-0.718694	2.066617
H	5.215528	-0.688821	-1.682044
H	6.090355	-0.388196	-0.177789
H	5.847154	-2.033718	-0.738029
H	0.972782	-1.780199	-2.330739
H	-0.297653	-2.112156	-1.153911
H	0.887810	-3.345366	-1.527466
H	0.471527	2.807249	-0.057822
H	2.850800	3.428994	0.202317
H	-0.995050	0.804405	-1.089322
H	-3.172726	-2.392769	1.195983
H	-4.416287	2.403867	-0.864301
H	-6.763410	-1.460558	0.367758
H	-5.821895	-2.865882	-0.161749
H	-5.903858	-2.446199	1.561168

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	C17	1.344549
F2	C24	1.370755
F3	C24	1.359858
O4	C20	1.221527
N5	C20	1.349338
N5	H40	1.008293
N5	C16	1.413647
N6	C23	1.338197
N6	C25	1.445731
N6	N7	1.324210
N7	C22	1.317042
C8	C14	1.526082
C8	C13	1.532281
C8	C9	1.539836
C8	C11	1.514618
C9	H26	1.092259
C9	H27	1.095611
C9	C10	1.535701
C10	H28	1.095535
C10	C12	1.510775
C10	C15	1.524145
C11	C12	1.396227
C11	C17	1.379604
C12	C16	1.391204
C13	H30	1.092306
C13	H29	1.091924
C13	H31	1.091702
C14	H33	1.089655
C14	H32	1.091572
C14	H34	1.092270
C15	H37	1.091801
C15	H36	1.088885
C15	H35	1.092365
C16	C18	1.391982
C17	C19	1.382405
C18	C19	1.384263
C18	H38	1.082775
C19	H39	1.082095
C20	C21	1.476360
C21	C23	1.378340
C21	C22	1.412197
C22	C24	1.482582
C23	H41	1.078293
C24	H42	1.089786
C25	H45	1.087689
C25	H43	1.085754
C25	H44	1.088789

Solvation input


CPCM Dielectric	-0.02859001Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1237.14635509	Eh
Nuclear Repulsion	2289.95642103	Eh
Electronic Energy	-3527.10277612	Eh
One Electron Energy	-6244.59521199	Eh
Two Electron Energy	2717.49243588	Eh
Potential Energy	-2469.28815754	Eh
Kinetic Energy	1232.14180244	Eh
Virial Ratio	2.00406167
Dispersion correction	-0.023962787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.94408	-18.00722	-2.06314
y	-27.39952	25.89942	-1.50010
z	-0.52952	-0.35433	-0.88385
μ [Debye]			6.86192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14635509	Eh
Final Single Point Energy	-1237.17031788
CPCM Dielectric	-0.02859001	Eh
Nuclear Repulsion	2289.95642103	Eh
Dispersion correction	-0.023962787	Eh

Report data

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