flutianil_CONF5_water

Title:	flutianil_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401586
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_CONF5_water
S	-0.177060	2.261098	1.774604
S	0.855339	2.222464	-1.158203
F	3.616095	2.670170	-1.496070
F	1.868497	-3.143421	-0.345072
F	3.807196	-3.200320	0.579746
F	2.120785	-2.423096	1.663911
O	-1.754059	-1.597222	0.726798
N	-2.285490	1.017833	1.010215
N	-1.682093	0.203196	-2.761787
C	-2.419842	1.033469	2.466797
C	-1.569438	2.189377	2.946622
C	-1.121316	1.477099	0.536660
C	-3.151693	0.200444	0.239234
C	-2.865018	-1.164777	0.109706
C	-0.628565	1.391224	-0.750043
C	-4.263526	0.750697	-0.372830
C	-3.711361	-1.961823	-0.653822
C	-5.101814	-0.044628	-1.140029
C	-4.816794	-1.394469	-1.274160
C	2.114290	1.028003	-0.805109
C	1.896878	-0.250262	-0.320050
C	2.978944	-1.090961	-0.071127
C	3.424490	1.430587	-1.027503
C	-1.253220	0.720202	-1.816676
C	4.278688	-0.663238	-0.296338
C	4.504486	0.616592	-0.782664
C	2.701823	-2.463473	0.455147
C	-1.440287	-2.979273	0.662858
H	-2.076763	0.084988	2.885391
H	-3.465393	1.174902	2.733571
H	-2.107843	3.134923	2.915126
H	-1.187926	2.027652	3.951620
H	-4.461966	1.808132	-0.256733
H	-3.517149	-3.017433	-0.784543
H	-5.965609	0.386303	-1.626665
H	-5.461529	-2.025814	-1.871356
H	0.882059	-0.585561	-0.136950
H	5.126544	-1.303854	-0.101473
H	5.509161	0.972389	-0.967271
H	-0.559207	-3.120947	1.281066
H	-1.220470	-3.296319	-0.358189
H	-2.249941	-3.593144	1.062645

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	1.743209
S1	C11	1.821397
S2	C20	1.770980
S2	C15	1.749150
F3	C23	1.338967
F4	C27	1.340564
F5	C27	1.334286
F6	C27	1.341770
O7	C14	1.342401
O7	C28	1.418664
N8	C13	1.418747
N8	C10	1.462849
N8	C12	1.338088
N9	C24	1.159509
C10	H30	1.088278
C10	C11	1.513123
C10	H29	1.092035
C11	H31	1.088545
C11	H32	1.087073
C12	C15	1.380501
C13	C16	1.383320
C13	C14	1.400996
C14	C17	1.390882
C15	C24	1.406474
C16	H33	1.082139
C16	C18	1.387034
C17	C19	1.388774
C17	H34	1.081258
C18	C19	1.386109
C18	H35	1.081045
C19	H36	1.082092
C20	C23	1.388581
C20	C21	1.384381
C21	C22	1.392697
C21	H37	1.084347
C22	C27	1.495844
C22	C25	1.386723
C23	C26	1.374382
C25	C26	1.387610
C25	H38	1.080380
C26	H39	1.081685
C28	H41	1.091501
C28	H42	1.091882
C28	H40	1.085613

Solvation input


CPCM Dielectric	-0.04044667Eh
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	-2113.08268327	Eh
Nuclear Repulsion	3106.08089717	Eh
Electronic Energy	-5219.16358044	Eh
One Electron Energy	-9086.37009089	Eh
Two Electron Energy	3867.20651045	Eh
Potential Energy	-4219.73377137	Eh
Kinetic Energy	2106.65108810	Eh
Virial Ratio	2.00305299
Dispersion correction	-0.025673512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.30317	29.14220	-1.16097
y	-1.35167	0.99847	-0.35320
z	7.78478	-4.06370	3.72108
μ [Debye]			9.94847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.08268327	Eh
Final Single Point Energy	-2113.10835678
CPCM Dielectric	-0.04044667	Eh
Nuclear Repulsion	3106.08089717	Eh
Dispersion correction	-0.025673512	Eh

Report data

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