tiafenacil_CONF39_octanol

Title:	tiafenacil_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362417
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18ClF4N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
tiafenacil_CONF39_octanol
Cl	5.172695	1.711157	-0.295656
S	3.755395	-1.115982	-0.989683
F	0.621116	3.550151	0.683974
F	-5.381567	-0.020266	-0.258974
F	-5.265480	0.791156	1.718530
F	-5.447375	2.119138	0.048754
O	-0.892656	1.406860	-2.096987
O	-0.470223	0.939493	2.377943
O	2.117405	-2.162020	2.228772
O	-0.538126	-2.784081	-1.657360
O	-2.257056	-1.729694	-0.711842
N	-0.698898	1.218833	0.141826
N	-2.811408	1.242533	-0.884480
N	1.737280	-3.211358	0.275910
C	0.710929	1.315587	0.014666
C	-3.373114	1.053744	0.353266
C	-1.439855	1.294745	-1.023325
C	3.862253	-2.054070	0.584744
C	2.852948	0.310938	-0.471939
C	1.468631	0.234042	-0.383404
C	-1.209861	1.025758	1.421122
C	-2.645604	0.948631	1.474579
C	1.351956	2.505469	0.306579
C	2.484219	-2.466187	1.103720
C	3.466095	1.530477	-0.178017
C	-3.574548	1.207092	-2.134869
C	2.721149	2.633432	0.211784
C	4.684707	-1.337584	1.635466
C	0.487198	-3.815043	0.684356
C	-4.881625	0.982766	0.462004
C	-0.718279	-2.885145	0.704275
C	-1.258037	-2.403439	-0.614810
C	-0.977689	-2.367352	-2.951726
H	4.386413	-2.964621	0.274616
H	0.974487	-0.691091	-0.640016
H	-3.096152	0.809957	2.444090
H	-2.991185	1.684770	-2.912318
H	-4.499208	1.765056	-2.049595
H	-3.780416	0.181408	-2.435288
H	0.606774	-4.223123	1.688909
H	0.304955	-4.665703	0.029708
H	3.193312	3.579227	0.442210
H	4.221361	-0.405376	1.956786
H	4.809577	-1.967977	2.516340
H	5.675656	-1.113297	1.245791
H	2.068068	-3.385474	-0.660014
H	-1.542397	-3.399538	1.206605
H	-0.515457	-2.004187	1.319185
H	-1.000647	-1.281032	-3.036904
H	-1.963102	-2.770256	-3.186394
H	-0.251596	-2.765188	-3.655402

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.720165
S2	C19	1.765947
S2	C18	1.835824
F3	C23	1.329629
F4	C30	1.332601
F5	C30	1.327749
F6	C30	1.334987
O7	C17	1.210267
O8	C21	1.212441
O9	C24	1.221807
O10	C32	1.322902
O10	C33	1.429077
O11	C32	1.208878
N12	C21	1.391028
N12	C17	1.382880
N12	C15	1.418853
N13	C17	1.379551
N13	C26	1.465302
N13	C16	1.372286
N14	C29	1.447055
N14	H46	1.007815
N14	C24	1.341069
C15	C20	1.379243
C15	C23	1.382732
C16	C22	1.340769
C16	C30	1.514090
C18	H34	1.095457
C18	C24	1.529102
C18	C28	1.514529
C19	C25	1.396286
C19	C20	1.389275
C20	H35	1.079768
C21	C22	1.438807
C22	H36	1.078042
C23	C27	1.378423
C25	C27	1.386867
C26	H37	1.083012
C26	H38	1.083324
C26	H39	1.088421
C27	H42	1.081925
C28	H44	1.090379
C28	H43	1.089471
C28	H45	1.088178
C29	H40	1.090850
C29	H41	1.088760
C29	C31	1.522591
C31	C32	1.504448
C31	H47	1.093666
C31	H48	1.093315
C33	H49	1.089896
C33	H50	1.090156
C33	H51	1.086575

Solvation input


CPCM Dielectric	-0.04984288Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2533.33095902	Eh
Nuclear Repulsion	4248.79644571	Eh
Electronic Energy	-6782.12740473	Eh
One Electron Energy	-11944.28029554	Eh
Two Electron Energy	5162.15289081	Eh
Potential Energy	-5058.92355858	Eh
Kinetic Energy	2525.59259956	Eh
Virial Ratio	2.00306398
Dispersion correction	-0.037168306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.27061	-14.02696	-0.75635
y	-30.83268	28.94413	-1.88856
z	-6.81500	4.57108	-2.24392
μ [Debye]			7.69870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.33095902	Eh
Final Single Point Energy	-2533.36812733
CPCM Dielectric	-0.04984288	Eh
Nuclear Repulsion	4248.79644571	Eh
Dispersion correction	-0.037168306	Eh

Report data

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