flutianil_CONF8_octanol

Title:	flutianil_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401593
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_CONF8_octanol
S	-0.341933	2.548438	1.573823
S	0.901325	2.125331	-1.248673
F	3.667987	2.556797	-1.568021
F	1.908180	-3.204652	-0.201424
F	3.830754	-3.220176	0.759642
F	2.124052	-2.406787	1.782663
O	-1.787422	-1.468451	0.973041
N	-2.362122	1.146089	0.846591
N	-1.488688	-0.173869	-2.712803
C	-2.623230	1.394454	2.263060
C	-1.834230	2.636416	2.613749
C	-1.174554	1.565356	0.394631
C	-3.164715	0.212299	0.143506
C	-2.855750	-1.151557	0.227193
C	-0.589521	1.312133	-0.828931
C	-4.235894	0.651719	-0.612832
C	-3.640572	-2.062277	-0.471689
C	-5.013175	-0.258027	-1.313680
C	-4.706407	-1.607759	-1.237334
C	2.155256	0.952945	-0.811383
C	1.932128	-0.301909	-0.271107
C	3.009950	-1.138285	0.013074
C	3.468190	1.340971	-1.046289
C	-1.134098	0.486016	-1.831016
C	4.311503	-0.725001	-0.227175
C	4.543511	0.533897	-0.763024
C	2.726073	-2.491352	0.586309
C	-1.441727	-2.834857	1.118415
H	-2.304038	0.535731	2.859052
H	-3.690503	1.548030	2.415060
H	-2.379551	3.548761	2.375386
H	-1.545368	2.657779	3.662125
H	-4.446086	1.712845	-0.660477
H	-3.427393	-3.122306	-0.441342
H	-5.844993	0.084440	-1.913950
H	-5.301844	-2.328654	-1.782673
H	0.915276	-0.621044	-0.070907
H	5.157183	-1.360741	-0.007725
H	5.550495	0.878344	-0.958781
H	-0.595321	-2.865136	1.798818
H	-1.151527	-3.284058	0.166167
H	-2.259283	-3.414224	1.554332

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	1.746483
S1	C11	1.821026
S2	C20	1.771455
S2	C15	1.749313
F3	C23	1.338042
F4	C27	1.340996
F5	C27	1.334747
F6	C27	1.341955
O7	C28	1.416935
O7	C14	1.340909
N8	C12	1.338047
N8	C13	1.417903
N8	C10	1.461591
N9	C24	1.157035
C10	C11	1.512605
C10	H30	1.088927
C10	H29	1.092930
C11	H31	1.089296
C11	H32	1.087653
C12	C15	1.379670
C13	C16	1.382954
C13	C14	1.400916
C14	C17	1.390609
C15	C24	1.408264
C16	H33	1.082792
C16	C18	1.386720
C17	H34	1.081678
C17	C19	1.388814
C18	H35	1.081448
C18	C19	1.386258
C19	H36	1.082418
C20	C21	1.384320
C20	C23	1.389079
C21	C22	1.393551
C21	H37	1.084396
C22	C25	1.386565
C22	C27	1.496655
C23	C26	1.374017
C25	H38	1.080508
C25	C26	1.387727
C26	H39	1.082119
C28	H42	1.092743
C28	H41	1.092142
C28	H40	1.086401

Solvation input


CPCM Dielectric	-0.03460503Eh
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	-2113.09426324	Eh
Nuclear Repulsion	3095.54061948	Eh
Electronic Energy	-5208.63488272	Eh
One Electron Energy	-9065.26847850	Eh
Two Electron Energy	3856.63359578	Eh
Potential Energy	-4219.74033811	Eh
Kinetic Energy	2106.64607486	Eh
Virial Ratio	2.00306088
Dispersion correction	-0.025421631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.96500	29.56262	-1.40238
y	0.07429	0.11000	0.18429
z	7.74128	-4.31230	3.42898
μ [Debye]			9.42817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.09426324	Eh
Final Single Point Energy	-2113.11968487
CPCM Dielectric	-0.03460503	Eh
Nuclear Repulsion	3095.54061948	Eh
Dispersion correction	-0.025421631	Eh

Report data

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