fomesafen_CONF21_water

Title:	fomesafen_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467302
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H9ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fomesafen_CONF21_water
Cl	-3.029914	2.942761	1.876794
S	3.003557	-2.464789	0.121937
F	-5.672404	0.174506	-2.323246
F	-5.412319	-1.781935	-1.473979
F	-6.512372	-0.275935	-0.402059
O	-0.700867	1.401529	1.200869
O	4.352380	0.174079	2.372488
O	1.550699	-2.479230	0.368968
O	3.392928	-2.020629	-1.228591
O	4.345706	1.041281	-2.399197
O	5.188918	0.415108	-0.544671
N	3.839169	-1.726416	1.284067
N	4.257289	0.788288	-1.219969
C	2.749838	0.395459	0.679904
C	0.509609	1.251045	0.580142
C	2.969242	0.943779	-0.578631
C	1.500045	0.566774	1.257291
C	3.741731	-0.415162	1.480815
C	-1.810483	0.916739	0.588430
C	0.736509	1.798709	-0.675856
C	1.977915	1.644309	-1.255256
C	-4.174129	-0.019829	-0.527387
C	-3.017186	1.559173	0.851072
C	-1.795108	-0.199970	-0.235318
C	-4.196863	1.093412	0.302351
C	-2.972917	-0.662807	-0.794775
C	3.581873	-4.127901	0.314540
C	-5.440790	-0.479530	-1.175641
H	1.288531	0.137355	2.228076
H	-0.040844	2.344511	-1.193212
H	2.165696	2.077206	-2.227138
H	-0.869390	-0.726840	-0.430325
H	-5.119517	1.613788	0.521745
H	-2.932082	-1.534731	-1.432612
H	4.656548	-4.166423	0.154102
H	3.342930	-4.488854	1.311826
H	3.078606	-4.744716	-0.428009

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.722377
S2	C27	1.771295
S2	O9	1.474047
S2	O8	1.473781
S2	N12	1.610586
F3	C28	1.341046
F4	C28	1.336441
F5	C28	1.337224
O6	C19	1.356964
O6	C15	1.368649
O7	C18	1.230926
O10	N13	1.209298
O11	N13	1.209638
N12	C18	1.329508
N13	C16	1.447258
C14	C16	1.390217
C14	C17	1.387338
C14	C18	1.510767
C15	C20	1.388867
C15	C17	1.381203
C16	C21	1.389710
C17	H29	1.082387
C19	C23	1.392061
C19	C24	1.387745
C20	H30	1.081589
C20	C21	1.378634
C21	H31	1.080378
C22	C26	1.388462
C22	C28	1.495322
C22	C25	1.388628
C23	C25	1.381907
C24	C26	1.383634
C24	H32	1.082854
C25	H33	1.081765
C26	H34	1.081090
C27	H36	1.087180
C27	H35	1.087268
C27	H37	1.088631

Solvation input


CPCM Dielectric	-0.12369155Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2296.05082781	Eh
Nuclear Repulsion	3039.83962579	Eh
Electronic Energy	-5335.89045360	Eh
One Electron Energy	-9232.87068674	Eh
Two Electron Energy	3896.98023314	Eh
Potential Energy	-4585.33189196	Eh
Kinetic Energy	2289.28106415	Eh
Virial Ratio	2.00295716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.86412	-33.02019	-7.15606
y	-11.00777	11.90884	0.90106
z	0.00093	-1.39940	-1.39846
μ [Debye]			18.67432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.05082781	Eh
Dispersion correction	-0.02167658	Eh
Final Single Point Energy	-2296.07250439	Eh
CPCM Dielectric	-0.12369155	Eh
Nuclear Repulsion	3039.83962579	Eh

Report data

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