fomesafen_CONF4_water

Title:	fomesafen_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467312
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_CONF4_water
Cl	-2.547649	2.080727	-3.079355
S	2.511842	-1.764594	1.879390
F	-4.986454	-2.167960	0.480034
F	-5.768389	-0.389129	1.390706
F	-6.156295	-0.787717	-0.685038
O	-0.571985	2.033126	-0.993332
O	2.966063	-1.871078	-1.814192
O	3.473332	-0.754643	2.358799
O	1.095662	-1.402843	2.068340
O	5.341198	1.508101	0.747648
O	5.130661	-0.363180	-0.252613
N	2.822153	-2.289125	0.389975
N	4.688266	0.694018	0.135466
C	2.424440	-0.016943	-0.504697
C	0.695038	1.641823	-0.686651
C	3.306019	0.999617	-0.150278
C	1.108145	0.320414	-0.779810
C	2.791190	-1.476260	-0.660576
C	-1.645718	1.263457	-0.678396
C	1.584052	2.648541	-0.335473
C	2.895350	2.322961	-0.064986
C	-3.970427	-0.129602	-0.092327
C	-2.697704	1.237488	-1.585508
C	-1.756420	0.575324	0.522842
C	-3.864356	0.551500	-1.293691
C	-2.913450	-0.121824	0.811978
C	2.811837	-3.245685	2.805914
C	-5.221395	-0.866894	0.264876
H	0.409652	-0.456503	-1.064937
H	1.251089	3.675820	-0.277833
H	3.589928	3.104813	0.205074
H	-0.945020	0.589684	1.238835
H	-4.670165	0.557316	-2.013979
H	-2.982635	-0.647550	1.755292
H	2.141369	-4.033879	2.472748
H	3.845081	-3.557644	2.673111
H	2.628480	-3.029010	3.857251

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	1.721960
S2	O8	1.474550
S2	N12	1.609280
S2	C27	1.772590
S2	O9	1.473815
F3	C28	1.339501
F4	C28	1.339759
F5	C28	1.335157
O6	C15	1.361073
O6	C19	1.358115
O7	C18	1.231784
O10	N13	1.209884
O11	N13	1.209953
N12	C18	1.328671
N13	C16	1.444177
C14	C17	1.386409
C14	C16	1.391470
C14	C18	1.512749
C15	C17	1.387609
C15	C20	1.388219
C16	C21	1.388223
C17	H29	1.082954
C19	C24	1.388796
C19	C23	1.389317
C20	C21	1.377922
C20	H30	1.081429
C21	H31	1.080122
C22	C25	1.385073
C22	C28	1.495364
C22	C26	1.391053
C23	C25	1.384490
C24	H32	1.082230
C24	C26	1.381424
C25	H33	1.080822
C26	H34	1.082135
C27	H36	1.087450
C27	H37	1.088980
C27	H35	1.087096

Solvation input


CPCM Dielectric	-0.12429406Eh
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	-2296.05195163	Eh
Nuclear Repulsion	3064.78965387	Eh
Electronic Energy	-5360.84160551	Eh
One Electron Energy	-9283.35936572	Eh
Two Electron Energy	3922.51776022	Eh
Potential Energy	-4585.32040451	Eh
Kinetic Energy	2289.26845287	Eh
Virial Ratio	2.00296317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	24.20774	-30.19071	-5.98297
y	-3.04940	5.64815	2.59875
z	11.36751	-10.96700	0.40052
μ [Debye]			16.61135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.05195163	Eh
Dispersion correction	-0.02174221	Eh
Final Single Point Energy	-2296.07369384	Eh
CPCM Dielectric	-0.12429406	Eh
Nuclear Repulsion	3064.78965387	Eh

Report data

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