fomesafen_CONF15_gas

Title:	fomesafen_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363533
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_CONF15_gas
Cl	-3.074033	-2.493425	2.314938
S	3.188921	2.671839	0.101951
F	-5.592054	1.580609	-1.598251
F	-5.537557	-0.341668	-2.553811
F	-6.592969	-0.098562	-0.693341
O	-0.755206	-1.070023	1.361925
O	4.583704	-0.331120	2.073725
O	2.192905	1.920328	-0.626635
O	2.864182	3.881874	0.816325
O	4.933657	-0.295024	-0.934377
O	4.300175	-1.931560	-2.158126
N	3.871172	1.639506	1.248465
N	4.130931	-1.139575	-1.269317
C	2.729591	-0.443695	0.620328
C	0.431750	-1.120887	0.703776
C	2.873067	-1.174365	-0.548430
C	1.499329	-0.433566	1.254026
C	3.849873	0.257769	1.331027
C	-1.873795	-0.735463	0.670661
C	0.584616	-1.860075	-0.463951
C	1.814069	-1.888479	-1.087787
C	-4.240034	-0.068666	-0.620529
C	-3.069545	-1.337795	1.045245
C	-1.868054	0.211751	-0.345417
C	-4.250181	-1.003627	0.402728
C	-3.045851	0.538350	-0.990144
C	4.545685	3.025117	-0.994662
C	-5.498255	0.268500	-1.363166
H	1.354776	0.131523	2.165483
H	-0.249611	-2.406359	-0.883290
H	1.947094	-2.453930	-1.998292
H	4.517982	2.087682	1.888252
H	-0.944460	0.705104	-0.622931
H	-5.165829	-1.486789	0.713049
H	-3.022869	1.281293	-1.775478
H	4.169928	3.715221	-1.749030
H	5.349980	3.501394	-0.439051
H	4.893506	2.109505	-1.462405

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	1.716864
S2	N12	1.686912
S2	O9	1.442210
S2	C27	1.779937
S2	O8	1.444872
F3	C28	1.336298
F4	C28	1.338464
F5	C28	1.334840
O6	C15	1.358165
O6	C19	1.356841
O7	C18	1.198707
O10	N13	1.212361
O11	N13	1.202441
N12	H32	1.014176
N12	C18	1.384365
N13	C16	1.450210
C14	C17	1.383915
C14	C18	1.500725
C14	C16	1.385806
C15	C17	1.383803
C15	C20	1.390451
C16	C21	1.386485
C17	H29	1.082116
C19	C23	1.390300
C19	C24	1.389123
C20	H30	1.081761
C20	C21	1.378961
C21	H31	1.080023
C22	C26	1.389661
C22	C28	1.499437
C22	C25	1.386113
C23	C25	1.385062
C24	H33	1.083253
C24	C26	1.381863
C25	H34	1.080813
C26	H35	1.081315
C27	H37	1.087398
C27	H38	1.085407
C27	H36	1.089269

Total SCF energy

	Value	Units
Total Energy	-2296.48683076	Eh
Nuclear Repulsion	3038.76174915	Eh
Electronic Energy	-5335.24857991	Eh
One Electron Energy	-9202.94156988	Eh
Two Electron Energy	3867.69298997	Eh
Potential Energy	-4586.21716178	Eh
Kinetic Energy	2289.73033102	Eh
Virial Ratio	2.00295078
Dispersion correction	-0.022196973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.75893	-32.40361	0.35532
y	9.00375	-8.50145	0.50230
z	-2.43027	1.99400	-0.43626
μ [Debye]			1.91713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48683076	Eh
Final Single Point Energy	-2296.50902774
Nuclear Repulsion	3038.76174915	Eh
Dispersion correction	-0.022196973	Eh

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