flutianil_CONF11_water

Title:	flutianil_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401591
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_water
S	-0.560320	2.958130	0.940968
S	0.942033	1.883080	-1.540316
F	3.716223	2.202568	-1.966200
F	1.863712	-3.090971	0.680954
F	3.834564	-2.956989	1.525415
F	2.209381	-1.868299	2.413498
O	-1.767189	-1.264622	1.018118
N	-2.446878	1.280854	0.494856
N	-1.355575	-0.683942	-2.686091
C	-3.041511	2.203980	1.462617
C	-1.877463	2.835669	2.193164
C	-1.247440	1.638519	0.026703
C	-3.220254	0.221612	-0.039351
C	-2.861682	-1.099385	0.259087
C	-0.565073	1.133547	-1.061469
C	-4.336145	0.491331	-0.813910
C	-3.629709	-2.138289	-0.257014
C	-5.103802	-0.547190	-1.319253
C	-4.740416	-1.855204	-1.039817
C	2.188869	0.815138	-0.876648
C	1.956119	-0.290523	-0.076302
C	3.026115	-1.068884	0.361815
C	3.503114	1.121878	-1.206046
C	-1.048157	0.134486	-1.924569
C	4.327731	-0.747041	0.008280
C	4.569895	0.365621	-0.783869
C	2.740679	-2.246327	1.240682
C	-1.375264	-2.583993	1.358943
H	-3.687737	1.652339	2.142324
H	-3.640546	2.955034	0.942829
H	-2.117071	3.830303	2.561386
H	-1.529522	2.219505	3.020577
H	-4.597882	1.520084	-1.026741
H	-3.374011	-3.170011	-0.059832
H	-5.971211	-0.334932	-1.928362
H	-5.325535	-2.675975	-1.433096
H	0.937024	-0.536905	0.199918
H	5.167068	-1.342889	0.336110
H	5.577515	0.637551	-1.068318
H	-0.529090	-2.485058	2.031670
H	-1.074325	-3.155402	0.478811
H	-2.172370	-3.119251	1.879156

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	1.746250
S1	C11	1.821499
S2	C20	1.770750
S2	C15	1.749989
F3	C23	1.338335
F4	C27	1.340071
F5	C27	1.335177
F6	C27	1.341894
O7	C28	1.417923
O7	C14	1.342142
N8	C12	1.336317
N8	C10	1.463664
N8	C13	1.416150
N9	C24	1.159416
C10	C11	1.512527
C10	H29	1.088080
C10	H30	1.092293
C11	H32	1.088730
C11	H31	1.087334
C12	C15	1.380123
C13	C16	1.384884
C13	C14	1.400954
C14	C17	1.391239
C15	C24	1.405857
C16	H33	1.082652
C16	C18	1.386793
C17	H34	1.081070
C17	C19	1.388016
C18	H35	1.080956
C18	C19	1.386014
C19	H36	1.081988
C20	C21	1.384634
C20	C23	1.389184
C21	C22	1.393802
C21	H37	1.084231
C22	C25	1.386641
C22	C27	1.496747
C23	C26	1.374111
C25	H38	1.080275
C25	C26	1.387141
C26	H39	1.081737
C28	H42	1.092017
C28	H40	1.085523
C28	H41	1.091652

Solvation input


CPCM Dielectric	-0.04144075Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2113.08238485	Eh
Nuclear Repulsion	3086.47184507	Eh
Electronic Energy	-5199.55422991	Eh
One Electron Energy	-9047.22540321	Eh
Two Electron Energy	3847.67117329	Eh
Potential Energy	-4219.71954879	Eh
Kinetic Energy	2106.63716394	Eh
Virial Ratio	2.00305948
Dispersion correction	-0.025230275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.78665	30.13550	-1.65115
y	1.13025	-0.23811	0.89215
z	5.24747	-1.95781	3.28966
μ [Debye]			9.62670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.08238485	Eh
Final Single Point Energy	-2113.10761512
CPCM Dielectric	-0.04144075	Eh
Nuclear Repulsion	3086.47184507	Eh
Dispersion correction	-0.025230275	Eh

Report data

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