flutianil_CONF11_octanol

Title:	flutianil_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401601
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F4N2OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
flutianil_CONF11_octanol
S	-0.503324	2.916164	0.901794
S	0.928305	1.897233	-1.645676
F	3.714151	2.206405	-2.041009
F	1.824847	-3.010553	0.735599
F	3.780166	-2.840703	1.610892
F	2.133246	-1.729866	2.431466
O	-1.812430	-1.287988	1.054115
N	-2.403631	1.251050	0.465488
N	-1.418180	-0.644183	-2.777504
C	-2.938806	2.090361	1.535194
C	-1.736928	2.699280	2.224491
C	-1.225064	1.628788	-0.034858
C	-3.193746	0.206916	-0.074238
C	-2.879122	-1.115834	0.261183
C	-0.577883	1.153197	-1.156306
C	-4.273354	0.493835	-0.891389
C	-3.664304	-2.143051	-0.252816
C	-5.055574	-0.532693	-1.398796
C	-4.741171	-1.843384	-1.076387
C	2.168975	0.847607	-0.939807
C	1.924956	-0.233342	-0.109303
C	2.987711	-0.996016	0.370617
C	3.488097	1.146859	-1.255794
C	-1.083940	0.162638	-2.018177
C	4.294680	-0.683948	0.027811
C	4.548112	0.403421	-0.794834
C	2.688886	-2.144650	1.282957
C	-1.482054	-2.601516	1.468859
H	-3.523714	1.479334	2.220097
H	-3.589083	2.860818	1.113903
H	-1.964503	3.666546	2.666684
H	-1.327339	2.042558	2.990419
H	-4.490832	1.525671	-1.137770
H	-3.448243	-3.177907	-0.025146
H	-5.895106	-0.310131	-2.042944
H	-5.340250	-2.655051	-1.468598
H	0.902210	-0.474389	0.158429
H	5.129169	-1.268668	0.386833
H	5.560096	0.666597	-1.072738
H	-0.645692	-2.502608	2.154817
H	-1.185227	-3.231536	0.627943
H	-2.310755	-3.077352	1.998414

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.748017
S1	C11	1.821632
S2	C15	1.749764
S2	C20	1.771787
F3	C23	1.338021
F4	C27	1.340131
F5	C27	1.335261
F6	C27	1.341587
O7	C28	1.416516
O7	C14	1.340228
N8	C12	1.334935
N8	C10	1.461207
N8	C13	1.416263
N9	C24	1.157261
C10	C11	1.513414
C10	H29	1.088377
C10	H30	1.092680
C11	H32	1.088895
C11	H31	1.087625
C12	C15	1.379375
C13	C16	1.384056
C13	C14	1.400415
C14	C17	1.391359
C15	C24	1.407168
C16	H33	1.082906
C16	C18	1.386755
C17	H34	1.081408
C17	C19	1.388421
C18	H35	1.081330
C18	C19	1.385896
C19	H36	1.082372
C20	C21	1.384822
C20	C23	1.389058
C21	C22	1.393357
C21	H37	1.084340
C22	C25	1.386748
C22	C27	1.497004
C23	C26	1.374342
C25	H38	1.080355
C25	C26	1.386847
C26	H39	1.081944
C28	H42	1.092517
C28	H40	1.086196
C28	H41	1.091866

Solvation input


CPCM Dielectric	-0.03543252Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2113.09425320	Eh
Nuclear Repulsion	3091.30571566	Eh
Electronic Energy	-5204.39996885	Eh
One Electron Energy	-9056.70880289	Eh
Two Electron Energy	3852.30883404	Eh
Potential Energy	-4219.74394560	Eh
Kinetic Energy	2106.64969241	Eh
Virial Ratio	2.00305915
Dispersion correction	-0.025252875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.37149	29.85064	-1.52086
y	0.24633	0.44665	0.69298
z	5.80979	-2.51253	3.29727
μ [Debye]			9.39613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.0942532	Eh
Final Single Point Energy	-2113.11950607
CPCM Dielectric	-0.03543252	Eh
Nuclear Repulsion	3091.30571566	Eh
Dispersion correction	-0.025252875	Eh

Report data

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