flutianil_CONF8_water

Title:	flutianil_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401583
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_water
S	-0.335146	2.538087	1.573787
S	0.898571	2.129488	-1.253754
F	3.664490	2.542026	-1.569194
F	1.866282	-3.203881	-0.186820
F	3.794344	-3.231787	0.762265
F	2.099821	-2.405562	1.795092
O	-1.763585	-1.434434	0.965366
N	-2.376047	1.173234	0.833797
N	-1.487517	-0.151461	-2.731882
C	-2.619282	1.392885	2.260760
C	-1.817282	2.620679	2.628393
C	-1.180869	1.578013	0.388448
C	-3.168371	0.226889	0.133776
C	-2.839694	-1.132686	0.221452
C	-0.598633	1.329052	-0.838142
C	-4.250023	0.645208	-0.620187
C	-3.611791	-2.058580	-0.471785
C	-5.014657	-0.279910	-1.315226
C	-4.686886	-1.624486	-1.235943
C	2.142749	0.948167	-0.811346
C	1.909630	-0.304038	-0.269036
C	2.983110	-1.144967	0.019084
C	3.458434	1.328136	-1.044535
C	-1.142132	0.507405	-1.842323
C	4.287438	-0.739547	-0.218521
C	4.528882	0.516537	-0.756943
C	2.693642	-2.495318	0.595385
C	-1.402230	-2.798683	1.109118
H	-2.298337	0.519792	2.833579
H	-3.683283	1.550332	2.427819
H	-2.355639	3.541934	2.411520
H	-1.518906	2.618022	3.673863
H	-4.482855	1.700733	-0.672002
H	-3.382320	-3.114641	-0.435534
H	-5.854491	0.047444	-1.912119
H	-5.273102	-2.356981	-1.774979
H	0.890622	-0.617407	-0.070264
H	5.128715	-1.379064	0.005284
H	5.538331	0.853641	-0.950296
H	-0.558008	-2.819979	1.791408
H	-1.106446	-3.240434	0.155625
H	-2.215584	-3.386172	1.540251

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	1.744138
S1	C11	1.820918
S2	C20	1.771785
S2	C15	1.747870
F3	C23	1.338378
F4	C27	1.341056
F5	C27	1.334833
F6	C27	1.341632
O7	C28	1.418597
O7	C14	1.342561
N8	C12	1.338145
N8	C13	1.418935
N8	C10	1.464115
N9	C24	1.159616
C10	C11	1.511898
C10	H30	1.088484
C10	H29	1.092437
C11	H31	1.088840
C11	H32	1.087218
C12	C15	1.380400
C13	C16	1.383265
C13	C14	1.401485
C14	C17	1.390680
C15	C24	1.406725
C16	H33	1.082141
C16	C18	1.386935
C17	H34	1.081312
C17	C19	1.388598
C18	H35	1.081093
C18	C19	1.386219
C19	H36	1.082016
C20	C21	1.384363
C20	C23	1.389165
C21	C22	1.393748
C21	H37	1.084476
C22	C25	1.386396
C22	C27	1.496450
C23	C26	1.373776
C25	H38	1.080193
C25	C26	1.387783
C26	H39	1.081671
C28	H42	1.092046
C28	H41	1.091687
C28	H40	1.085672

Solvation input


CPCM Dielectric	-0.04040459Eh
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	-2113.08276822	Eh
Nuclear Repulsion	3100.49126644	Eh
Electronic Energy	-5213.57403466	Eh
One Electron Energy	-9075.26639245	Eh
Two Electron Energy	3861.69235779	Eh
Potential Energy	-4219.72508440	Eh
Kinetic Energy	2106.64231618	Eh
Virial Ratio	2.00305721
Dispersion correction	-0.025599118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.67455	29.26755	-1.40699
y	0.03712	0.12430	0.16141
z	7.74907	-4.11094	3.63813
μ [Debye]			9.92332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.08276822	Eh
Final Single Point Energy	-2113.10836734
CPCM Dielectric	-0.04040459	Eh
Nuclear Repulsion	3100.49126644	Eh
Dispersion correction	-0.025599118	Eh

Report data

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