fomesafen_CONF21_octanol

Title:	fomesafen_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363508
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_CONF21_octanol
Cl	-0.898776	-0.654339	-2.521290
S	1.602468	2.395928	-0.058721
F	-6.204802	0.156121	0.232300
F	-4.987199	1.448807	1.438816
F	-5.122820	1.771738	-0.684294
O	-0.669953	-2.659959	-0.374173
O	2.842908	0.156266	2.836826
O	0.379920	1.705306	-0.410937
O	1.574503	3.816577	0.232005
O	4.776827	0.166704	0.614058
O	5.448242	-1.744046	-0.062261
N	2.230063	1.728846	1.359570
N	4.575055	-0.967684	0.238118
C	2.185356	-0.667154	0.736742
C	0.592295	-2.207225	-0.183237
C	3.201481	-1.403065	0.130406
C	0.875450	-1.086227	0.590206
C	2.466549	0.430115	1.722999
C	-1.716395	-1.796360	-0.223135
C	1.611334	-2.939305	-0.778845
C	2.919274	-2.537057	-0.616974
C	-3.873190	-0.087863	0.061706
C	-1.940637	-0.793877	-1.159436
C	-2.581441	-1.953498	0.846391
C	-3.014390	0.069210	-1.015607
C	-3.664782	-1.106019	0.986167
C	2.821074	2.077967	-1.299355
C	-5.045284	0.826414	0.254188
H	0.083887	-0.546163	1.092411
H	1.378232	-3.810872	-1.375817
H	3.710801	-3.095972	-1.095361
H	2.455976	2.425524	2.066991
H	-2.402920	-2.743297	1.564251
H	-3.164938	0.846142	-1.752263
H	-4.332944	-1.243934	1.826150
H	2.882850	1.012345	-1.508799
H	2.489574	2.598341	-2.199516
H	3.783552	2.472627	-0.981552

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	1.720346
S2	N12	1.688320
S2	O9	1.450361
S2	C27	1.767844
S2	O8	1.447632
F3	C28	1.339498
F4	C28	1.339437
F5	C28	1.334315
O6	C15	1.354509
O6	C19	1.365158
O7	C18	1.207166
O10	N13	1.211973
O11	N13	1.206408
N12	C18	1.369200
N12	H32	1.018254
N13	C16	1.444944
C14	C18	1.501923
C14	C16	1.393456
C14	C17	1.383094
C15	C17	1.391053
C15	C20	1.388931
C16	C21	1.387139
C17	H29	1.081874
C19	C23	1.389934
C19	C24	1.384515
C20	H30	1.081823
C20	C21	1.377938
C21	H31	1.080627
C22	C28	1.498918
C22	C25	1.386655
C22	C26	1.390936
C23	C25	1.385118
C24	H33	1.082116
C24	C26	1.382529
C25	H34	1.081180
C26	H35	1.082143
C27	H36	1.087765
C27	H37	1.091316
C27	H38	1.087713

Solvation input


CPCM Dielectric	-0.04163927Eh
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	-2296.51205913	Eh
Nuclear Repulsion	3176.05833336	Eh
Electronic Energy	-5472.57039249	Eh
One Electron Energy	-9477.28182205	Eh
Two Electron Energy	4004.71142956	Eh
Potential Energy	-4586.15118521	Eh
Kinetic Energy	2289.63912608	Eh
Virial Ratio	2.00300175
Dispersion correction	-0.024672183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.23433	-23.68688	-0.45256
y	-4.14295	2.58888	-1.55407
z	0.38420	-1.75112	-1.36693
μ [Debye]			5.38503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51205913	Eh
Final Single Point Energy	-2296.53673132
CPCM Dielectric	-0.04163927	Eh
Nuclear Repulsion	3176.05833336	Eh
Dispersion correction	-0.024672183	Eh

Report data

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