methiozolin_CONF197_water

Title:	methiozolin_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374894
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_CONF197_water
S	3.520685	0.793427	-1.028036
F	-4.690049	-1.424173	0.518749
F	-0.560655	-2.155501	-1.556980
O	-0.128602	1.928412	1.996401
O	-0.996239	-0.465462	0.817650
N	1.192900	1.588540	2.047054
C	-0.631163	1.881656	0.634075
C	0.622668	1.614211	-0.203362
C	-1.644833	0.755784	0.556612
C	1.645005	1.396737	0.867142
C	-1.295309	3.207382	0.320023
C	3.019395	1.034254	0.610296
C	4.063254	0.835699	1.487723
C	-1.859034	-1.580189	0.855881
C	-2.587015	-1.805680	-0.444146
C	5.258915	0.491245	0.802521
C	3.987485	0.957656	2.973878
C	5.116340	0.432871	-0.550089
C	-3.965420	-1.713983	-0.570851
C	-1.897099	-2.078578	-1.618832
C	-4.635917	-1.904497	-1.763904
C	-2.510149	-2.268127	-2.839523
C	-3.893596	-2.181918	-2.900076
H	0.891657	2.469650	-0.828746
H	0.521870	0.749773	-0.863050
H	-2.096339	0.767203	-0.443577
H	-2.452846	0.935460	1.279667
H	-0.583192	4.027767	0.410364
H	-1.673902	3.205052	-0.702214
H	-2.134899	3.402349	0.988437
H	-2.576605	-1.484291	1.675758
H	-1.231753	-2.442887	1.084710
H	6.192648	0.294792	1.311300
H	4.958230	0.748186	3.421244
H	3.683854	1.958223	3.283118
H	3.263983	0.262488	3.401185
H	5.868734	0.194803	-1.286653
H	-5.714045	-1.829337	-1.801863
H	-1.919914	-2.478045	-3.721167
H	-4.397533	-2.330809	-3.845017

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	C18	1.704274
S1	C12	1.730151
F2	C19	1.340263
F3	C20	1.340084
O4	C7	1.452820
O4	N6	1.365447
O5	C14	1.410139
O5	C9	1.407216
N6	C10	1.278037
C7	C8	1.531313
C7	C9	1.516943
C7	C11	1.515674
C8	C10	1.496144
C8	H24	1.093269
C8	H25	1.092063
C9	H27	1.099080
C9	H26	1.097436
C10	C12	1.444407
C11	H29	1.090095
C11	H30	1.090734
C11	H28	1.090093
C12	C13	1.378022
C13	C17	1.493074
C13	C16	1.420477
C14	H31	1.093756
C14	H32	1.090913
C14	C15	1.506942
C15	C20	1.389368
C15	C19	1.387250
C16	C18	1.361356
C16	H33	1.081345
C17	H35	1.090392
C17	H34	1.089201
C17	H36	1.090553
C18	H37	1.079490
C19	C21	1.381752
C20	C22	1.379074
C21	C23	1.385240
C21	H38	1.081411
C22	C23	1.387452
C22	H39	1.081545
C23	H40	1.081219

Solvation input


CPCM Dielectric	-0.03317670Eh
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	-1461.18567121	Eh
Nuclear Repulsion	2086.71744128	Eh
Electronic Energy	-3547.90311249	Eh
One Electron Energy	-6152.24707271	Eh
Two Electron Energy	2604.34396022	Eh
Potential Energy	-2917.33555697	Eh
Kinetic Energy	1456.14988576	Eh
Virial Ratio	2.00345829
Dispersion correction	-0.019218715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40165	-6.12282	-0.72117
y	11.23160	-11.46760	-0.23599
z	4.07513	-6.38987	-2.31473
μ [Debye]			6.19165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18567121	Eh
Final Single Point Energy	-1461.20488993
CPCM Dielectric	-0.0331767	Eh
Nuclear Repulsion	2086.71744128	Eh
Dispersion correction	-0.019218715	Eh

Report data

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