fomesafen_CONF11_octanol

Title:	fomesafen_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363515
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_CONF11_octanol
Cl	-1.876579	-1.517622	2.112057
S	4.352438	2.505061	-0.293110
F	-6.850614	-0.435160	-1.611979
F	-6.259651	-2.375722	-0.896927
F	-7.016855	-0.912127	0.480541
O	-1.105505	0.881841	0.577778
O	3.752798	-0.050073	2.516954
O	3.339012	1.966595	-1.176848
O	4.350628	3.912259	0.049720
O	4.730026	-0.991185	-0.165089
O	3.784656	-2.355878	-1.505989
N	4.248517	1.673412	1.165926
N	3.746335	-1.454900	-0.705526
C	2.407557	0.122701	0.599677
C	0.040216	0.253217	0.232230
C	2.471069	-0.882563	-0.360924
C	1.183820	0.684208	0.897629
C	3.555407	0.530181	1.477833
C	-2.317724	0.361878	0.230817
C	0.108658	-0.744419	-0.732350
C	1.333217	-1.309594	-1.026369
C	-4.856500	-0.567807	-0.356595
C	-2.825625	-0.749428	0.899111
C	-3.075277	0.992162	-0.738222
C	-4.093398	-1.215148	0.609058
C	-4.350383	0.533374	-1.030087
C	5.960352	2.080926	-0.897377
C	-6.246610	-1.068910	-0.604940
H	1.102722	1.460424	1.648745
H	-0.771149	-1.082352	-1.263851
H	1.390847	-2.078876	-1.783058
H	4.901524	1.989077	1.880683
H	-2.672023	1.854561	-1.252860
H	-4.477718	-2.073059	1.146329
H	-4.929628	1.048279	-1.783481
H	6.014801	1.014232	-1.096763
H	6.114300	2.639134	-1.821200
H	6.713825	2.371798	-0.167588

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	1.721060
S2	C27	1.769298
S2	O8	1.448437
S2	O9	1.448358
S2	N12	1.682625
F3	C28	1.334387
F4	C28	1.339098
F5	C28	1.340197
O6	C15	1.351757
O6	C19	1.363898
O7	C18	1.206412
O10	N13	1.214394
O11	N13	1.205807
N12	H32	1.018303
N12	C18	1.372831
N13	C16	1.439661
C14	C17	1.378984
C14	C16	1.391885
C14	C18	1.501585
C15	C17	1.391524
C15	C20	1.389380
C16	C21	1.385597
C17	H29	1.083173
C19	C24	1.382093
C19	C23	1.392689
C20	H30	1.082013
C20	C21	1.380368
C21	H31	1.080599
C22	C26	1.386487
C22	C28	1.498394
C22	C25	1.390633
C23	C25	1.381403
C24	C26	1.386206
C24	H33	1.082219
C25	H34	1.082762
C26	H35	1.080858
C27	H36	1.086534
C27	H38	1.088540
C27	H37	1.090296

Solvation input


CPCM Dielectric	-0.04269462Eh
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	-2296.51293336	Eh
Nuclear Repulsion	3025.70741490	Eh
Electronic Energy	-5322.22034827	Eh
One Electron Energy	-9177.24145743	Eh
Two Electron Energy	3855.02110916	Eh
Potential Energy	-4586.17147730	Eh
Kinetic Energy	2289.65854393	Eh
Virial Ratio	2.00299363
Dispersion correction	-0.022125682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.05584	-34.16113	-0.10529
y	12.06817	-11.17549	0.89268
z	-5.44687	4.51769	-0.92918
μ [Debye]			3.28605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51293336	Eh
Final Single Point Energy	-2296.53505905
CPCM Dielectric	-0.04269462	Eh
Nuclear Repulsion	3025.7074149	Eh
Dispersion correction	-0.022125682	Eh

Report data

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