fomesafen_CONF23_water

Title:	fomesafen_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467304
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_CONF23_water
Cl	-3.001809	2.724790	2.140898
S	3.157684	-2.448602	-0.072548
F	-6.595220	-0.076377	-0.424624
F	-5.682996	0.296333	-2.332740
F	-5.578801	-1.664244	-1.460606
O	-0.719014	1.186109	1.305963
O	4.395140	0.127307	2.315374
O	1.710034	-2.537739	0.187709
O	3.509804	-1.933541	-1.408546
O	4.273915	1.289798	-2.385570
O	5.173969	0.579627	-0.588610
N	3.972671	-1.727122	1.115014
N	4.214954	0.951024	-1.225733
C	2.755724	0.364776	0.663171
C	0.477938	1.122891	0.649044
C	2.930395	0.998173	-0.561905
C	1.510236	0.444164	1.268039
C	3.800809	-0.440107	1.398702
C	-1.847022	0.794891	0.660083
C	0.658736	1.752614	-0.576186
C	1.895476	1.688686	-1.181250
C	-4.243491	0.019993	-0.502944
C	-3.032989	1.439865	0.995346
C	-1.866353	-0.240082	-0.264749
C	-4.230786	1.052424	0.424044
C	-3.060585	-0.621504	-0.848544
C	3.814498	-4.089999	0.044450
C	-5.524610	-0.359420	-1.173750
H	1.334645	-0.051289	2.214435
H	-0.149867	2.293689	-1.049308
H	2.046815	2.188247	-2.126853
H	-0.953885	-0.765199	-0.518635
H	-5.137569	1.570962	0.704292
H	-3.050537	-1.430208	-1.566608
H	4.887866	-4.070705	-0.127958
H	3.604494	-4.502857	1.028181
H	3.332409	-4.699525	-0.718538

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	1.721712
S2	C27	1.771801
S2	O9	1.474506
S2	O8	1.473557
S2	N12	1.610913
F3	C28	1.336978
F4	C28	1.341028
F5	C28	1.337082
O6	C19	1.357429
O6	C15	1.366833
O7	C18	1.231047
O10	N13	1.209738
O11	N13	1.209781
N12	C18	1.329068
N13	C16	1.446714
C14	C16	1.390149
C14	C17	1.386870
C14	C18	1.510313
C15	C20	1.389398
C15	C17	1.381834
C16	C21	1.389768
C17	H29	1.082576
C19	C23	1.391011
C19	C24	1.388113
C20	H30	1.081871
C20	C21	1.378302
C21	H31	1.080106
C22	C26	1.389325
C22	C28	1.495059
C22	C25	1.387581
C23	C25	1.382467
C24	C26	1.382928
C24	H32	1.082961
C25	H33	1.081516
C26	H34	1.081535
C27	H36	1.087327
C27	H35	1.087297
C27	H37	1.089074

Solvation input


CPCM Dielectric	-0.12495842Eh
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	-2296.05110145	Eh
Nuclear Repulsion	3031.05982918	Eh
Electronic Energy	-5327.11093063	Eh
One Electron Energy	-9215.20989504	Eh
Two Electron Energy	3888.09896441	Eh
Potential Energy	-4585.32776197	Eh
Kinetic Energy	2289.27666052	Eh
Virial Ratio	2.00295921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.36710	-33.74624	-7.37914
y	-11.12105	11.95974	0.83869
z	-0.92425	-0.29399	-1.21824
μ [Debye]			19.12932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.05110145	Eh
Dispersion correction	-0.02151076	Eh
Final Single Point Energy	-2296.07261221	Eh
CPCM Dielectric	-0.12495842	Eh
Nuclear Repulsion	3031.05982918	Eh

Report data

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