fluindapyr_CONF42_octanol

Title:	fluindapyr_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422602
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_CONF42_octanol
F	4.995037	2.072078	0.397044
F	-4.180083	-2.606244	1.649887
F	-3.916021	-0.861807	2.929189
O	-0.574096	-0.537651	1.117186
N	-0.372763	1.090358	-0.436704
N	-4.497278	0.425253	-0.912676
N	-4.701098	-0.417642	0.089194
C	4.156830	-0.673269	-0.495599
C	3.200612	-1.518630	-1.355905
C	1.767150	-1.109934	-0.985276
C	3.310943	0.561930	-0.267690
C	1.956994	0.307144	-0.495426
C	4.423862	-1.351660	0.852425
C	5.474483	-0.430151	-1.225853
C	0.814798	-1.297667	-2.159678
C	1.011568	1.301088	-0.257329
C	3.696555	1.815517	0.159294
C	1.437256	2.562663	0.151278
C	2.780291	2.832698	0.349764
C	-1.086285	0.190662	0.280276
C	-2.524034	0.136382	-0.022912
C	-3.521382	-0.610373	0.639955
C	-3.217138	0.786131	-1.027769
C	-3.411587	-1.498015	1.831108
C	-5.594651	0.851882	-1.753121
H	3.373917	-2.589901	-1.235890
H	3.369842	-1.281932	-2.411773
H	1.410729	-1.719181	-0.147724
H	3.497527	-1.613134	1.367814
H	4.995656	-2.271796	0.712292
H	4.999118	-0.704537	1.517137
H	5.332344	0.175171	-2.122835
H	6.217723	0.062084	-0.599310
H	5.901580	-1.385113	-1.539817
H	0.900602	-2.316711	-2.541995
H	1.058706	-0.618602	-2.978956
H	-0.231433	-1.146928	-1.900702
H	0.706347	3.342294	0.325970
H	3.106215	3.813540	0.670532
H	-0.865803	1.778856	-0.983832
H	-2.894131	1.455058	-1.809940
H	-2.393902	-1.809671	2.049549
H	-5.712750	1.932065	-1.701458
H	-5.418109	0.557720	-2.785452
H	-6.503160	0.377148	-1.397172

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	1.344769
F2	C24	1.360735
F3	C24	1.365649
O4	C20	1.221964
N5	C16	1.411721
N5	C20	1.353745
N5	H40	1.008200
N6	C23	1.335005
N6	C25	1.446578
N6	N7	1.325050
N7	C22	1.316136
C8	C13	1.532543
C8	C9	1.539193
C8	C11	1.514326
C8	C14	1.525971
C9	H27	1.095227
C9	C10	1.535973
C9	H26	1.091815
C10	H28	1.095313
C10	C12	1.511325
C10	C15	1.523627
C11	C12	1.396409
C11	C17	1.379309
C12	C16	1.392281
C13	H31	1.091572
C13	H30	1.092353
C13	H29	1.091829
C14	H32	1.091419
C14	H33	1.089613
C14	H34	1.092217
C15	H37	1.088297
C15	H35	1.091778
C15	H36	1.091713
C16	C18	1.392746
C17	C19	1.382200
C18	C19	1.384218
C18	H38	1.082853
C19	H39	1.082206
C20	C21	1.470371
C21	C22	1.411290
C21	C23	1.382861
C22	C24	1.489567
C23	H41	1.078698
C24	H42	1.086521
C25	H44	1.087844
C25	H43	1.087847
C25	H45	1.085109

Solvation input


CPCM Dielectric	-0.03699124Eh
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	-1237.14587547	Eh
Nuclear Repulsion	2254.34865913	Eh
Electronic Energy	-3491.49453460	Eh
One Electron Energy	-6173.07249561	Eh
Two Electron Energy	2681.57796101	Eh
Potential Energy	-2469.29486058	Eh
Kinetic Energy	1232.14898511	Eh
Virial Ratio	2.00405543
Dispersion correction	-0.023009808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.59584	-23.07234	-0.47650
y	-2.90877	5.00468	2.09591
z	-21.38054	18.06223	-3.31831
μ [Debye]			10.04929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14587547	Eh
Final Single Point Energy	-1237.16888528
CPCM Dielectric	-0.03699124	Eh
Nuclear Repulsion	2254.34865913	Eh
Dispersion correction	-0.023009808	Eh

Report data

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