fomesafen_CONF15_water

Title:	fomesafen_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467299
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_CONF15_water
Cl	-3.090929	3.241045	1.499232
S	2.823317	-2.483582	0.225366
F	-5.500119	-0.367547	-2.346774
F	-5.282128	-2.023674	-0.998732
F	-6.434883	-0.305412	-0.412305
O	-0.684462	1.767788	0.969816
O	4.158629	0.150824	2.490123
O	1.363046	-2.415195	0.409286
O	3.292103	-2.106176	-1.120653
O	4.479899	0.765399	-2.321180
O	5.192335	0.225597	-0.385081
N	3.638191	-1.747044	1.402646
N	4.321369	0.604368	-1.133381
C	2.687660	0.416451	0.692822
C	0.547003	1.470823	0.441000
C	3.018545	0.892825	-0.570232
C	1.431382	0.725990	1.197206
C	3.578698	-0.430371	1.572872
C	-1.769861	1.136988	0.457613
C	0.885977	1.943213	-0.818889
C	2.135512	1.653538	-1.325222
C	-4.092091	-0.061260	-0.491038
C	-3.009327	1.740885	0.655230
C	-1.703402	-0.076859	-0.212734
C	-4.166917	1.148926	0.185446
C	-2.859431	-0.669729	-0.687311
C	3.309222	-4.164934	0.499701
C	-5.326958	-0.687850	-1.055314
H	1.132066	0.361933	2.171741
H	0.186652	2.536489	-1.393002
H	2.414889	2.028657	-2.298885
H	-0.754526	-0.576558	-0.357726
H	-5.113223	1.646038	0.350536
H	-2.777522	-1.615133	-1.205929
H	3.011304	-4.477178	1.498081
H	2.806567	-4.785268	-0.241582
H	4.386543	-4.261734	0.386788

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	1.723217
S2	O8	1.473396
S2	O9	1.474436
S2	C27	1.771527
S2	N12	1.610123
F3	C28	1.341808
F4	C28	1.337773
F5	C28	1.336868
O6	C19	1.355858
O6	C15	1.372713
O7	C18	1.231039
O10	N13	1.209103
O11	N13	1.209133
N12	C18	1.328964
N13	C16	1.448342
C14	C16	1.389864
C14	C17	1.388687
C14	C18	1.511802
C15	C20	1.387579
C15	C17	1.381575
C16	C21	1.388683
C17	H29	1.082518
C19	C23	1.392846
C19	C24	1.388239
C20	H30	1.081960
C20	C21	1.378993
C21	H31	1.080178
C22	C26	1.388599
C22	C28	1.495299
C22	C25	1.388445
C23	C25	1.382435
C24	C26	1.383156
C24	H32	1.082168
C25	H33	1.081605
C26	H34	1.081417
C27	H35	1.087665
C27	H37	1.087539
C27	H36	1.089485

Solvation input


CPCM Dielectric	-0.12209246Eh
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	-2296.05070329	Eh
Nuclear Repulsion	3047.62461390	Eh
Electronic Energy	-5343.67531719	Eh
One Electron Energy	-9248.56666717	Eh
Two Electron Energy	3904.89134998	Eh
Potential Energy	-4585.31708260	Eh
Kinetic Energy	2289.26637931	Eh
Virial Ratio	2.00296354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.37805	-32.11775	-6.73970
y	-10.32277	11.44320	1.12042
z	0.45413	-2.03624	-1.58211
μ [Debye]			17.82561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.05070329	Eh
Dispersion correction	-0.02178422	Eh
Final Single Point Energy	-2296.07248752	Eh
CPCM Dielectric	-0.12209246	Eh
Nuclear Repulsion	3047.6246139	Eh

Report data

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