methiozolin_CONF247_water

Title:	methiozolin_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374875
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17F2NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
methiozolin_CONF247_water
S	3.329860	0.131661	2.217147
F	-0.685642	-0.857728	-2.573324
F	-4.276152	-1.769602	0.281687
O	-0.454557	2.233508	1.896784
O	-2.167911	1.163876	-1.096092
N	0.734643	1.561418	2.041221
C	-0.814386	2.306427	0.496127
C	0.493226	1.980343	-0.224667
C	-1.861601	1.214465	0.278413
C	1.283727	1.393245	0.899142
C	-1.349678	3.692119	0.205793
C	2.556467	0.719778	0.784015
C	3.302578	0.447180	-0.340197
C	-3.055848	0.129872	-1.461104
C	-2.504001	-1.238256	-1.154908
C	4.503612	-0.242512	-0.010926
C	2.954226	0.788263	-1.755524
C	4.647492	-0.478553	1.320042
C	-1.300170	-1.667625	-1.699090
C	-3.105350	-2.120368	-0.269488
C	-0.706440	-2.872811	-1.388810
C	-2.563428	-3.344220	0.074424
C	-1.351854	-3.710099	-0.489683
H	0.993661	2.870202	-0.617296
H	0.357837	1.292078	-1.056398
H	-2.758856	1.433846	0.872855
H	-1.458038	0.255713	0.630273
H	-2.250019	3.900117	0.785636
H	-0.603381	4.451810	0.439195
H	-1.601997	3.791425	-0.849364
H	-3.223655	0.237731	-2.533616
H	-4.025392	0.262574	-0.972580
H	5.228838	-0.547168	-0.752640
H	3.792742	0.558989	-2.411191
H	2.097792	0.214282	-2.112403
H	2.718192	1.843827	-1.883879
H	5.464698	-0.979066	1.817337
H	0.236708	-3.150850	-1.839619
H	-3.076207	-3.991171	0.773268
H	-0.905586	-4.659745	-0.228731

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.731440
S1	C18	1.706843
F2	C19	1.340844
F3	C20	1.340749
O4	N6	1.373595
O4	C7	1.447976
O5	C9	1.409131
O5	C14	1.410968
N6	C10	1.278327
C7	C9	1.528542
C7	C11	1.513596
C7	C8	1.528308
C8	C10	1.494163
C8	H24	1.093820
C8	H25	1.088033
C9	H27	1.098123
C9	H26	1.098433
C10	C12	1.444534
C11	H30	1.089442
C11	H28	1.090915
C11	H29	1.090214
C12	C13	1.376533
C13	C16	1.423579
C13	C17	1.496943
C14	H31	1.090905
C14	C15	1.506674
C14	H32	1.093746
C15	C20	1.386979
C15	C19	1.389137
C16	C18	1.359372
C16	H33	1.081160
C17	H36	1.089221
C17	H34	1.088841
C17	H35	1.091007
C18	H37	1.079649
C19	C21	1.378863
C20	C22	1.381944
C21	C23	1.387818
C21	H38	1.081694
C22	H39	1.081606
C22	C23	1.385639
C23	H40	1.081239

Solvation input


CPCM Dielectric	-0.03089566Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18454214	Eh
Nuclear Repulsion	2130.86080829	Eh
Electronic Energy	-3592.04535043	Eh
One Electron Energy	-6239.70444411	Eh
Two Electron Energy	2647.65909368	Eh
Potential Energy	-2917.32304635	Eh
Kinetic Energy	1456.13850420	Eh
Virial Ratio	2.00346536
Dispersion correction	-0.020688452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.58575	-5.07334	0.51241
y	9.69597	-10.87403	-1.17806
z	-7.32772	5.30810	-2.01962
μ [Debye]			6.08401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18454214	Eh
Final Single Point Energy	-1461.2052306
CPCM Dielectric	-0.03089566	Eh
Nuclear Repulsion	2130.86080829	Eh
Dispersion correction	-0.020688452	Eh

Report data

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