fomesafen_CONF14_octanol

Title:	fomesafen_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363514
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_CONF14_octanol
Cl	-2.927987	-2.334565	2.437846
S	3.627850	2.678460	-0.044088
F	-6.311189	1.150472	-0.849983
F	-5.806997	-0.065604	-2.546745
F	-6.747389	-0.954598	-0.827673
O	-0.834149	-0.764535	1.244305
O	4.377621	-0.336476	2.228225
O	2.688915	1.973456	-0.892454
O	3.242125	3.930089	0.575717
O	5.025593	-0.491822	-0.711451
O	4.245375	-1.820107	-2.187512
N	4.063150	1.640104	1.210237
N	4.121673	-1.134832	-1.203519
C	2.683112	-0.316100	0.599546
C	0.348619	-0.864528	0.590954
C	2.831136	-1.064443	-0.562757
C	1.432015	-0.224433	1.178320
C	3.814244	0.299540	1.371634
C	-2.002877	-0.635451	0.567139
C	0.501262	-1.612894	-0.569929
C	1.750746	-1.707585	-1.147538
C	-4.491334	-0.306741	-0.611251
C	-3.112027	-1.304024	1.071688
C	-2.140324	0.186350	-0.542983
C	-4.358317	-1.133243	0.493976
C	-3.380073	0.346903	-1.132203
C	5.151568	2.926539	-0.905839
C	-5.839699	-0.052462	-1.209304
H	1.287311	0.349360	2.085322
H	-0.337357	-2.125792	-1.022024
H	1.872790	-2.286933	-2.051266
H	4.739445	2.031325	1.863867
H	-1.284550	0.718116	-0.939376
H	-5.207235	-1.653561	0.915806
H	-3.465848	1.000486	-1.990296
H	4.953193	3.627466	-1.716912
H	5.888048	3.354240	-0.227708
H	5.508553	1.983257	-1.310171

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	1.721126
S2	N12	1.685527
S2	O9	1.448971
S2	C27	1.768014
S2	O8	1.448570
F3	C28	1.341068
F4	C28	1.337905
F5	C28	1.335437
O6	C19	1.356887
O6	C15	1.354919
O7	C18	1.206507
O10	N13	1.213534
O11	N13	1.205465
N12	H32	1.018656
N12	C18	1.372995
N13	C16	1.442573
C14	C17	1.381530
C14	C18	1.501530
C14	C16	1.390279
C15	C17	1.388693
C15	C20	1.389605
C16	C21	1.386666
C17	H29	1.082973
C19	C24	1.388027
C19	C23	1.389882
C20	H30	1.082006
C20	C21	1.379786
C21	H31	1.080400
C22	C28	1.496801
C22	C26	1.390519
C22	C25	1.386480
C23	C25	1.384253
C24	H33	1.082706
C24	C26	1.382004
C25	H34	1.081357
C26	H35	1.082059
C27	H37	1.088666
C27	H38	1.086602
C27	H36	1.090179

Solvation input


CPCM Dielectric	-0.04284484Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2296.51267591	Eh
Nuclear Repulsion	3013.26734354	Eh
Electronic Energy	-5309.78001946	Eh
One Electron Energy	-9151.99118292	Eh
Two Electron Energy	3842.21116346	Eh
Potential Energy	-4586.16529679	Eh
Kinetic Energy	2289.65262088	Eh
Virial Ratio	2.00299611
Dispersion correction	-0.021690519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.70759	-34.25876	0.44884
y	9.61372	-8.87602	0.73770
z	-3.41123	2.68585	-0.72539
μ [Debye]			2.86654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51267591	Eh
Final Single Point Energy	-2296.53436643
CPCM Dielectric	-0.04284484	Eh
Nuclear Repulsion	3013.26734354	Eh
Dispersion correction	-0.021690519	Eh

Report data

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