methiozolin_CONF88_water

Title:	methiozolin_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374849
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_CONF88_water
S	2.351832	0.376773	-1.385357
F	-3.075741	-0.426530	-2.080922
F	-0.339809	-2.178809	1.284352
O	-0.436270	2.492940	1.993163
O	-2.064008	0.379580	1.382854
N	0.665033	1.680038	1.905917
C	-1.147356	2.521363	0.727663
C	-0.134605	1.936818	-0.253367
C	-2.392204	1.655651	0.873775
C	0.848729	1.325971	0.691706
C	-1.540471	3.950190	0.417514
C	1.911909	0.437122	0.285233
C	2.658792	-0.443233	1.035197
C	-2.653237	-0.728100	0.732130
C	-1.756580	-1.281772	-0.342649
C	3.578895	-1.162075	0.225308
C	2.530258	-0.656968	2.507097
C	3.524377	-0.824675	-1.092775
C	-1.978784	-1.099425	-1.699475
C	-0.600910	-1.981049	-0.016558
C	-1.127500	-1.571632	-2.680396
C	0.280766	-2.483969	-0.948651
C	0.006873	-2.266477	-2.290686
H	0.347644	2.711828	-0.857713
H	-0.570637	1.213920	-0.943185
H	-2.881600	1.595723	-0.103658
H	-3.096845	2.146597	1.556063
H	-2.189050	4.365497	1.189768
H	-0.660116	4.585940	0.324699
H	-2.080815	3.990460	-0.528672
H	-3.632749	-0.474703	0.321717
H	-2.827902	-1.491043	1.492224
H	4.253055	-1.910253	0.619046
H	3.030944	-1.577679	2.802861
H	2.981068	0.159202	3.073335
H	1.488536	-0.719158	2.819448
H	4.117177	-1.219853	-1.903920
H	-1.347258	-1.396379	-3.724890
H	1.164061	-3.022791	-0.633411
H	0.688212	-2.641511	-3.041718

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	1.728596
S1	C18	1.704096
F2	C19	1.342238
F3	C20	1.341510
O4	C7	1.451875
O4	N6	1.371601
O5	C14	1.413360
O5	C9	1.412527
N6	C10	1.278052
C7	C9	1.523303
C7	C11	1.514027
C7	C8	1.526361
C8	C10	1.494404
C8	H24	1.094732
C8	H25	1.090208
C9	H27	1.096843
C9	H26	1.094749
C10	C12	1.444169
C11	H29	1.089870
C11	H30	1.090349
C11	H28	1.090647
C12	C13	1.376701
C13	C17	1.492881
C13	C16	1.421001
C14	H31	1.091830
C14	H32	1.091024
C14	C15	1.505223
C15	C20	1.389567
C15	C19	1.386940
C16	H33	1.081338
C16	C18	1.361673
C17	H36	1.089319
C17	H35	1.090866
C17	H34	1.088977
C18	H37	1.079599
C19	C21	1.381980
C20	C22	1.378071
C21	H38	1.081654
C21	C23	1.386177
C22	H39	1.081626
C22	C23	1.386859
C23	H40	1.081167

Solvation input


CPCM Dielectric	-0.03586438Eh
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	-1461.18278551	Eh
Nuclear Repulsion	2270.56860336	Eh
Electronic Energy	-3731.75138887	Eh
One Electron Energy	-6519.84778939	Eh
Two Electron Energy	2788.09640052	Eh
Potential Energy	-2917.33766065	Eh
Kinetic Energy	1456.15487514	Eh
Virial Ratio	2.00345287
Dispersion correction	-0.026016951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.80813	-1.95281	-0.14469
y	8.11498	-8.83335	-0.71837
z	3.07832	-5.79281	-2.71448
μ [Debye]			7.14666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18278551	Eh
Final Single Point Energy	-1461.20880246
CPCM Dielectric	-0.03586438	Eh
Nuclear Repulsion	2270.56860336	Eh
Dispersion correction	-0.026016951	Eh

Report data

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