fomesafen_CONF10_water

Title:	fomesafen_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363496
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF10_water
Cl	-1.934155	-1.131990	2.425178
S	4.300957	2.486334	-0.526604
F	-6.726816	-1.734364	0.398795
F	-6.979089	-0.213067	-1.099500
F	-5.999966	-2.059587	-1.598499
O	-1.070146	1.002320	0.598350
O	3.868840	0.111412	2.474209
O	3.167467	1.986875	-1.278366
O	4.416444	3.904703	-0.251931
O	4.703901	-1.092681	-0.130152
O	3.656541	-2.664833	-1.124146
N	4.294478	1.729888	0.978983
N	3.680873	-1.621955	-0.516493
C	2.426772	0.151378	0.618138
C	0.054778	0.309604	0.296027
C	2.437352	-0.958957	-0.222315
C	1.226213	0.776068	0.884331
C	3.614207	0.619568	1.406738
C	-2.292342	0.467862	0.290801
C	0.072630	-0.785552	-0.559475
C	1.271367	-1.420364	-0.812179
C	-4.800786	-0.546822	-0.274363
C	-2.834125	-0.534551	1.086186
C	-3.004424	0.960488	-0.787560
C	-4.090482	-1.044616	0.808760
C	-4.261371	0.455678	-1.070757
C	5.806578	1.930667	-1.266470
C	-6.129988	-1.135895	-0.635188
H	1.187109	1.631241	1.547461
H	-0.826537	-1.149880	-1.037519
H	1.286827	-2.267530	-1.482431
H	5.017384	2.063397	1.614938
H	-2.574453	1.740686	-1.401131
H	-4.493759	-1.824529	1.440006
H	-4.803181	0.848967	-1.919926
H	5.894551	2.427867	-2.232868
H	6.646239	2.209775	-0.632767
H	5.775687	0.853716	-1.406083

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.720401
S2	O9	1.449329
S2	N12	1.684947
S2	O8	1.448932
S2	C27	1.767219
F3	C28	1.335474
F4	C28	1.337225
F5	C28	1.340925
O6	C15	1.355252
O6	C19	1.368939
O7	C18	1.209361
O10	N13	1.214898
O11	N13	1.207240
N12	H32	1.018950
N12	C18	1.370603
N13	C16	1.439601
C14	C17	1.379289
C14	C16	1.392594
C14	C18	1.500365
C15	C17	1.391384
C15	C20	1.389809
C16	C21	1.385769
C17	H29	1.082863
C19	C23	1.389604
C19	C24	1.382969
C20	H30	1.081555
C20	C21	1.379788
C21	H31	1.080355
C22	C25	1.387619
C22	C28	1.497992
C22	C26	1.389323
C23	C25	1.384039
C24	C26	1.383817
C24	H33	1.081690
C25	H34	1.081373
C26	H35	1.081352
C27	H38	1.086402
C27	H36	1.090354
C27	H37	1.088353

Solvation input


CPCM Dielectric	-0.05124017Eh
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	-2296.50989562	Eh
Nuclear Repulsion	3026.82277755	Eh
Electronic Energy	-5323.33267317	Eh
One Electron Energy	-9179.33483670	Eh
Two Electron Energy	3856.00216353	Eh
Potential Energy	-4586.14697779	Eh
Kinetic Energy	2289.63708218	Eh
Virial Ratio	2.00300170
Dispersion correction	-0.022169139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.42815	-33.62461	-0.19646
y	11.16299	-10.36945	0.79354
z	-6.61377	5.38374	-1.23003
μ [Debye]			3.75402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.50989562	Eh
Final Single Point Energy	-2296.53206475
CPCM Dielectric	-0.05124017	Eh
Nuclear Repulsion	3026.82277755	Eh
Dispersion correction	-0.022169139	Eh

Report data

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