fomesafen_CONF29_water

Title:	fomesafen_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467307
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_CONF29_water
Cl	-2.324868	0.360381	-3.177791
S	3.197684	-2.168782	-0.493944
F	-6.027462	0.496139	1.725919
F	-6.243743	-0.835260	0.050873
F	-5.082677	-1.429734	1.761995
O	-0.659102	1.721508	-1.251023
O	1.972733	-0.775601	2.731521
O	2.014546	-2.249322	-1.367516
O	4.216418	-1.197793	-0.931467
O	5.233723	1.994723	0.596123
O	4.607083	0.361891	1.814110
N	2.798519	-2.032233	1.059761
N	4.390023	1.219557	0.987902
C	2.123038	0.317833	0.678198
C	0.552133	1.559523	-0.653674
C	3.059503	1.319643	0.437903
C	0.864304	0.444131	0.112116
C	2.338233	-0.892075	1.560592
C	-1.781667	1.205452	-0.681392
C	1.494852	2.551955	-0.889300
C	2.754874	2.423863	-0.347769
C	-4.140814	0.191925	0.359308
C	-2.684437	0.545679	-1.504700
C	-2.070524	1.370269	0.666403
C	-3.868373	0.041851	-0.990712
C	-3.242802	0.859250	1.186435
C	3.958600	-3.770511	-0.483952
C	-5.377361	-0.392580	0.965160
H	0.134410	-0.339237	0.271956
H	1.242640	3.414511	-1.490851
H	3.487653	3.195961	-0.530187
H	-1.380042	1.899917	1.309885
H	-4.552544	-0.470056	-1.653091
H	-3.447112	0.991937	2.240625
H	4.827796	-3.762373	0.169645
H	3.244602	-4.515210	-0.140041
H	4.268871	-4.004344	-1.501352

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	1.721296
S2	C27	1.773310
S2	O9	1.473793
S2	O8	1.472899
S2	N12	1.609962
F3	C28	1.338360
F4	C28	1.335105
F5	C28	1.340699
O6	C15	1.360204
O6	C19	1.360495
O7	C18	1.232165
O10	N13	1.210869
O11	N13	1.210506
N12	C18	1.327650
N13	C16	1.443191
C14	C16	1.392240
C14	C18	1.512880
C14	C17	1.385933
C15	C17	1.388519
C15	C20	1.388942
C16	C21	1.389022
C17	H29	1.082571
C19	C24	1.388220
C19	C23	1.388571
C20	H30	1.081424
C20	C21	1.377432
C21	H31	1.079989
C22	C28	1.495912
C22	C25	1.385388
C22	C26	1.391362
C23	C25	1.385543
C24	C26	1.380511
C24	H32	1.082295
C25	H33	1.081150
C26	H34	1.081973
C27	H36	1.087495
C27	H35	1.087546
C27	H37	1.089059

Solvation input


CPCM Dielectric	-0.12938763Eh
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	-2296.05173311	Eh
Nuclear Repulsion	3053.17542552	Eh
Electronic Energy	-5349.22715863	Eh
One Electron Energy	-9260.29698124	Eh
Two Electron Energy	3911.06982261	Eh
Potential Energy	-4585.32001226	Eh
Kinetic Energy	2289.26827915	Eh
Virial Ratio	2.00296315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.69759	-32.35992	-5.66232
y	-2.01242	4.25688	2.24446
z	-0.17116	-1.79529	-1.96645
μ [Debye]			16.26878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.05173311	Eh
Dispersion correction	-0.02121181	Eh
Final Single Point Energy	-2296.07294492	Eh
CPCM Dielectric	-0.12938763	Eh
Nuclear Repulsion	3053.17542552	Eh

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