fomesafen_CONF10_water

Title:	fomesafen_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467298
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_CONF10_water
Cl	-2.783918	3.222223	1.164389
S	2.041752	-2.280290	-0.001063
F	-5.194181	-1.607488	-1.485557
F	-4.242038	-2.590743	0.168854
F	-5.679804	-1.033992	0.530706
O	-0.506710	2.369735	-0.393830
O	3.497028	-0.026272	2.581441
O	0.569408	-2.307009	0.029692
O	2.623947	-1.658736	-1.203062
O	5.642012	1.713052	-0.741556
O	5.145537	-0.180141	0.106981
N	2.653441	-1.729129	1.379237
N	4.841961	0.918353	-0.300385
C	2.553965	0.593980	0.540751
C	0.798009	1.981322	-0.336269
C	3.449570	1.299036	-0.260166
C	1.219145	0.960350	0.506892
C	2.959091	-0.449527	1.556776
C	-1.487315	1.428219	-0.370307
C	1.698023	2.678523	-1.127176
C	3.033646	2.337041	-1.080891
C	-3.573984	-0.391918	-0.300479
C	-2.649837	1.721438	0.331075
C	-1.380817	0.225218	-1.055297
C	-3.697791	0.817536	0.363737
C	-2.417596	-0.685137	-1.014180
C	2.588560	-3.967481	0.037334
C	-4.675360	-1.400485	-0.267374
H	0.509219	0.450273	1.145769
H	1.356134	3.469033	-1.780930
H	3.735066	2.860783	-1.713866
H	-0.486042	-0.005977	-1.617858
H	-4.589378	1.068691	0.920654
H	-2.314274	-1.619679	-1.549482
H	3.675124	-4.001195	0.039851
H	2.200962	-4.461720	0.924762
H	2.208607	-4.465923	-0.853344

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	1.721844
S2	C27	1.774003
S2	O9	1.473120
S2	N12	1.607224
S2	O8	1.472908
F3	C28	1.340147
F4	C28	1.339693
F5	C28	1.334225
O6	C15	1.362523
O6	C19	1.359629
O7	C18	1.232258
O10	N13	1.210892
O11	N13	1.210287
N12	C18	1.327525
N13	C16	1.444053
C14	C17	1.384600
C14	C16	1.393083
C14	C18	1.511734
C15	C17	1.389482
C15	C20	1.386235
C16	C21	1.387096
C17	H29	1.082745
C19	C24	1.388440
C19	C23	1.389018
C20	C21	1.379363
C20	H30	1.081290
C21	H31	1.080256
C22	C28	1.493765
C22	C26	1.390173
C22	C25	1.385384
C23	C25	1.384310
C24	H32	1.081919
C24	C26	1.380343
C25	H33	1.080816
C26	H34	1.081939
C27	H35	1.087090
C27	H37	1.089090
C27	H36	1.087213

Solvation input


CPCM Dielectric	-0.12146419Eh
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	-2296.05180136	Eh
Nuclear Repulsion	3102.58431044	Eh
Electronic Energy	-5398.63611180	Eh
One Electron Energy	-9359.39188485	Eh
Two Electron Energy	3960.75577305	Eh
Potential Energy	-4585.34025820	Eh
Kinetic Energy	2289.28845684	Eh
Virial Ratio	2.00295434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	23.44565	-28.77623	-5.33058
y	-5.78865	7.27314	1.48448
z	-5.16313	2.55790	-2.60522
μ [Debye]			15.54574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.05180136	Eh
Dispersion correction	-0.02253741	Eh
Final Single Point Energy	-2296.07433877	Eh
CPCM Dielectric	-0.12146419	Eh
Nuclear Repulsion	3102.58431044	Eh

Report data

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