fomesafen_CONF7_gas

Title:	fomesafen_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363519
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_CONF7_gas
Cl	-1.240005	1.432505	-0.410909
S	3.400425	2.526635	0.545961
F	-6.049915	0.303223	-2.020664
F	-6.415846	-1.748368	-1.472856
F	-6.892897	-0.166836	-0.099233
O	-0.969122	-0.820570	1.504359
O	4.388789	-0.766372	2.297546
O	2.214797	2.035548	-0.114244
O	3.399859	3.737731	1.330193
O	4.806754	-0.656821	-0.685794
O	4.044865	-2.259465	-1.881680
N	3.941057	1.324588	1.601462
N	3.930385	-1.424152	-1.023440
C	2.560403	-0.568504	0.826823
C	0.200985	-0.999348	0.843877
C	2.655028	-1.302919	-0.348599
C	1.324869	-0.434145	1.427239
C	3.740952	-0.044075	1.592088
C	-2.143345	-0.789762	0.817940
C	0.300632	-1.732147	-0.331754
C	1.537753	-1.885943	-0.923644
C	-4.625942	-0.660779	-0.413101
C	-2.421557	0.231268	-0.086801
C	-3.103075	-1.752806	1.086615
C	-3.663317	0.294757	-0.698654
C	-4.343704	-1.687410	0.479684
C	4.710498	2.648892	-0.652695
C	-5.999133	-0.565705	-1.010231
H	1.216108	0.132794	2.342067
H	-0.573039	-2.177289	-0.788850
H	1.631508	-2.452135	-1.838675
H	4.648101	1.634876	2.258894
H	-2.874362	-2.540455	1.791960
H	-3.862490	1.102819	-1.388030
H	-5.084160	-2.441959	0.707837
H	5.638681	2.912752	-0.151619
H	4.819813	1.707557	-1.181391
H	4.432681	3.441479	-1.345836

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	1.715833
S2	N12	1.688574
S2	O8	1.443174
S2	O9	1.442835
S2	C27	1.779892
F3	C28	1.333638
F4	C28	1.336549
F5	C28	1.337097
O6	C19	1.360485
O6	C15	1.355488
O7	C18	1.199615
O10	N13	1.212775
O11	N13	1.203092
N12	H32	1.014104
N12	C18	1.383246
N13	C16	1.447979
C14	C17	1.380252
C14	C18	1.501450
C14	C16	1.389221
C15	C17	1.386680
C15	C20	1.388896
C16	C21	1.385243
C17	H29	1.081739
C19	C23	1.392286
C19	C24	1.385901
C20	H30	1.081845
C20	C21	1.380020
C21	H31	1.080113
C22	C28	1.500419
C22	C25	1.386087
C22	C26	1.389494
C23	C25	1.385772
C24	H33	1.081763
C24	C26	1.382679
C25	H34	1.080682
C26	H35	1.081514
C27	H37	1.085164
C27	H38	1.088954
C27	H36	1.087301

Total SCF energy

	Value	Units
Total Energy	-2296.48681208	Eh
Nuclear Repulsion	3078.27909307	Eh
Electronic Energy	-5374.76590515	Eh
One Electron Energy	-9282.29620127	Eh
Two Electron Energy	3907.53029612	Eh
Potential Energy	-4586.21798418	Eh
Kinetic Energy	2289.73117210	Eh
Virial Ratio	2.00295041
Dispersion correction	-0.022897178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27717	-29.61832	-0.34115
y	0.62914	-0.72472	-0.09558
z	4.11844	-4.29726	-0.17882
μ [Debye]			1.00873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48681208	Eh
Final Single Point Energy	-2296.50970926
Nuclear Repulsion	3078.27909307	Eh
Dispersion correction	-0.022897178	Eh

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