methiozolin_CONF27_water

Title:	methiozolin_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374871
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_CONF27_water
S	2.490514	0.396877	-1.338151
F	-1.853987	-0.204591	-2.752078
F	-1.919671	-2.141024	1.509951
O	-0.250168	2.510302	2.086674
O	-2.771278	1.096720	-0.099269
N	0.837219	1.667020	1.982436
C	-1.015966	2.450091	0.858885
C	0.028525	2.015780	-0.160029
C	-2.063745	1.357677	1.093720
C	1.003992	1.344051	0.755812
C	-1.631034	3.804644	0.594672
C	2.030650	0.423566	0.326359
C	2.731977	-0.508640	1.059054
C	-3.140216	-0.258096	-0.271746
C	-1.955144	-1.128620	-0.605987
C	3.633424	-1.238306	0.238950
C	2.574746	-0.765225	2.521400
C	3.611503	-0.856228	-1.068242
C	-1.332644	-1.046074	-1.846363
C	-1.366895	-2.005573	0.294787
C	-0.210014	-1.767964	-2.190310
C	-0.235434	-2.747306	0.011738
C	0.338768	-2.620097	-1.242506
H	0.501375	2.867989	-0.659856
H	-0.366283	1.362380	-0.934724
H	-2.755187	1.678375	1.882753
H	-1.554919	0.459658	1.459291
H	-2.307999	4.096871	1.398500
H	-0.861289	4.569856	0.491462
H	-2.204389	3.784100	-0.331796
H	-3.861524	-0.279304	-1.088806
H	-3.657699	-0.641324	0.611547
H	4.272533	-2.023717	0.618244
H	1.525622	-0.856305	2.805362
H	3.083325	-1.686402	2.801706
H	2.996863	0.041224	3.122228
H	4.202973	-1.248399	-1.881787
H	0.231335	-1.661438	-3.171766
H	0.183367	-3.409677	0.757325
H	1.225727	-3.188684	-1.485401

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	1.702862
S1	C12	1.727073
F2	C19	1.341720
F3	C20	1.341839
O4	C7	1.448288
O4	N6	1.380000
O5	C9	1.411355
O5	C14	1.414705
N6	C10	1.279347
C7	C9	1.531782
C7	C11	1.510937
C7	C8	1.522423
C8	C10	1.497171
C8	H24	1.095296
C8	H25	1.087638
C9	H26	1.097047
C9	H27	1.094981
C10	C12	1.444212
C11	H29	1.090279
C11	H30	1.089725
C11	H28	1.090788
C12	C13	1.377574
C13	C17	1.492988
C13	C16	1.420419
C14	C15	1.507954
C14	H31	1.090102
C14	H32	1.093096
C15	C19	1.390271
C15	C20	1.387976
C16	C18	1.362063
C16	H33	1.081293
C17	H36	1.090659
C17	H35	1.088940
C17	H34	1.090684
C18	H37	1.079579
C19	C21	1.378304
C20	C22	1.382204
C21	H38	1.081385
C21	C23	1.387669
C22	C23	1.385286
C22	H39	1.081679
C23	H40	1.081196

Solvation input


CPCM Dielectric	-0.02839396Eh
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	-1461.18325388	Eh
Nuclear Repulsion	2251.77299194	Eh
Electronic Energy	-3712.95624581	Eh
One Electron Energy	-6481.43989263	Eh
Two Electron Energy	2768.48364682	Eh
Potential Energy	-2917.32187265	Eh
Kinetic Energy	1456.13861877	Eh
Virial Ratio	2.00346439
Dispersion correction	-0.025700590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65229	-2.99540	0.65688
y	5.41078	-6.96306	-1.55229
z	7.06348	-8.39287	-1.32939
μ [Debye]			5.45652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18325388	Eh
Final Single Point Energy	-1461.20895447
CPCM Dielectric	-0.02839396	Eh
Nuclear Repulsion	2251.77299194	Eh
Dispersion correction	-0.025700590	Eh

Report data

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