fomesafen_CONF21_octanol

Title:	fomesafen_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467289
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_CONF21_octanol
Cl	-3.045988	2.977080	1.845590
S	2.966052	-2.469553	0.123415
F	-5.665057	0.152366	-2.315462
F	-5.378206	-1.803962	-1.471992
F	-6.496443	-0.314942	-0.394108
O	-0.704641	1.452398	1.186103
O	4.316807	0.151187	2.393954
O	1.523699	-2.521279	0.415975
O	3.303814	-2.003006	-1.232006
O	4.339468	0.993008	-2.396006
O	5.180316	0.383116	-0.534134
N	3.815710	-1.739212	1.277594
N	4.253072	0.752409	-1.214244
C	2.735786	0.392063	0.686877
C	0.508847	1.282902	0.578052
C	2.967271	0.933917	-0.571706
C	1.485878	0.584266	1.259548
C	3.716991	-0.429964	1.495308
C	-1.805755	0.943267	0.588282
C	0.750343	1.828535	-0.676184
C	1.991011	1.651854	-1.251173
C	-4.160972	-0.028397	-0.521594
C	-3.019883	1.578621	0.838867
C	-1.781218	-0.187699	-0.216531
C	-4.193742	1.096669	0.292550
C	-2.954100	-0.667145	-0.772728
C	3.594525	-4.122112	0.278958
C	-5.422397	-0.502619	-1.169860
H	1.263265	0.159145	2.230154
H	-0.016837	2.387314	-1.196088
H	2.190943	2.077665	-2.223894
H	-0.851398	-0.712888	-0.398975
H	-5.121000	1.613832	0.501010
H	-2.904196	-1.549084	-1.396419
H	4.666013	-4.127056	0.090831
H	3.392945	-4.502058	1.278026
H	3.091558	-4.746545	-0.458608

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	1.723328
S2	C27	1.774859
S2	O9	1.472724
S2	O8	1.472633
S2	N12	1.608554
F3	C28	1.341750
F4	C28	1.336686
F5	C28	1.338129
O6	C19	1.352426
O6	C15	1.367848
O7	C18	1.226817
O10	N13	1.209096
O11	N13	1.207770
N12	C18	1.330893
N13	C16	1.448822
C14	C16	1.389684
C14	C17	1.388223
C14	C18	1.513953
C15	C20	1.388936
C15	C17	1.380985
C16	C21	1.389314
C17	H29	1.082756
C19	C23	1.393045
C19	C24	1.388312
C20	H30	1.082173
C20	C21	1.378799
C21	H31	1.080497
C22	C26	1.388383
C22	C28	1.495436
C22	C25	1.389128
C23	C25	1.381552
C24	C26	1.383790
C24	H32	1.083363
C25	H33	1.081998
C26	H34	1.081340
C27	H36	1.087718
C27	H35	1.087889
C27	H37	1.089448

Solvation input


CPCM Dielectric	-0.10452767Eh
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	-2296.04549134	Eh
Nuclear Repulsion	3041.65329606	Eh
Electronic Energy	-5337.69878740	Eh
One Electron Energy	-9236.36241876	Eh
Two Electron Energy	3898.66363137	Eh
Potential Energy	-4585.32390411	Eh
Kinetic Energy	2289.27841277	Eh
Virial Ratio	2.00295599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.99328	-32.72070	-6.72742
y	-10.88192	11.87819	0.99627
z	-0.05166	-1.29820	-1.34986
μ [Debye]			17.62345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.04549134	Eh
Dispersion correction	-0.0216974	Eh
Final Single Point Energy	-2296.06718873	Eh
CPCM Dielectric	-0.10452767	Eh
Nuclear Repulsion	3041.65329606	Eh

Report data

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