methiozolin_CONF91_water

Title:	methiozolin_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374848
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_CONF91_water
S	2.634431	0.009201	-0.666434
F	-1.251066	-2.011095	1.274654
F	-1.984037	-0.201370	-2.977580
O	-0.710899	2.649697	1.673265
O	-2.362394	0.777353	0.563667
N	0.228895	1.687427	1.939133
C	-0.968615	2.729401	0.246742
C	0.201893	1.961240	-0.360990
C	-2.311103	2.060681	-0.022112
C	0.734995	1.259575	0.846429
C	-1.020883	4.186094	-0.161470
C	1.736347	0.220575	0.795315
C	2.102141	-0.703769	1.747793
C	-2.828995	-0.282810	-0.245803
C	-1.691369	-1.081068	-0.824940
C	3.116102	-1.573208	1.264282
C	1.510337	-0.826065	3.112763
C	3.499378	-1.305731	-0.014603
C	-0.927003	-1.920201	-0.024232
C	-1.300464	-1.011354	-2.154194
C	0.137446	-2.663409	-0.487612
C	-0.239157	-1.724907	-2.675415
C	0.478073	-2.553946	-1.826887
H	0.961086	2.628192	-0.781658
H	-0.101024	1.275735	-1.152525
H	-2.463163	2.024259	-1.105898
H	-3.114250	2.680617	0.394237
H	-1.225878	4.266597	-1.229102
H	-1.807006	4.724170	0.369677
H	-0.069446	4.680949	0.031799
H	-3.485626	0.078545	-1.039250
H	-3.442388	-0.928350	0.384878
H	3.536165	-2.376209	1.854409
H	0.425191	-0.734652	3.094515
H	1.763730	-1.789753	3.551548
H	1.881697	-0.051122	3.784926
H	4.246225	-1.815061	-0.604747
H	0.691439	-3.303852	0.185095
H	0.023162	-1.627716	-3.720177
H	1.316814	-3.117183	-2.211793

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	1.728567
S1	C18	1.703544
F2	C19	1.341784
F3	C20	1.342129
O4	C7	1.451805
O4	N6	1.371081
O5	C14	1.413118
O5	C9	1.411630
N6	C10	1.277966
C7	C11	1.513712
C7	C9	1.523727
C7	C8	1.526269
C8	C10	1.494788
C8	H24	1.094605
C8	H25	1.090047
C9	H26	1.095007
C9	H27	1.096682
C10	C12	1.443897
C11	H30	1.089709
C11	H28	1.090111
C11	H29	1.090703
C12	C13	1.376747
C13	C17	1.492760
C13	C16	1.420501
C14	H32	1.091206
C14	C15	1.505592
C14	H31	1.091467
C15	C20	1.387293
C15	C19	1.389076
C16	C18	1.361613
C16	H33	1.081440
C17	H36	1.090985
C17	H34	1.089142
C17	H35	1.088777
C18	H37	1.079568
C19	C21	1.378452
C20	C22	1.381015
C21	C23	1.386242
C21	H38	1.081485
C22	H39	1.081566
C22	C23	1.386263
C23	H40	1.081145

Solvation input


CPCM Dielectric	-0.03614569Eh
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	-1461.18210536	Eh
Nuclear Repulsion	2276.68577791	Eh
Electronic Energy	-3737.86788327	Eh
One Electron Energy	-6532.10753055	Eh
Two Electron Energy	2794.23964728	Eh
Potential Energy	-2917.34509152	Eh
Kinetic Energy	1456.16298616	Eh
Virial Ratio	2.00344681
Dispersion correction	-0.026348111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.94420	-1.26565	0.67855
y	8.12299	-8.97551	-0.85252
z	3.26725	-5.82180	-2.55455
μ [Debye]			7.05914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18210536	Eh
Final Single Point Energy	-1461.20845348
CPCM Dielectric	-0.03614569	Eh
Nuclear Repulsion	2276.68577791	Eh
Dispersion correction	-0.026348111	Eh

Report data

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