methiozolin_CONF196_water

Title:	methiozolin_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374895
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_CONF196_water
S	3.719811	0.305823	-0.675193
F	-0.785717	-2.835878	-0.714228
F	-4.757402	-0.414524	-0.212012
O	-0.140897	2.358400	1.479202
O	-1.171822	-0.117839	0.704284
N	1.102349	1.892005	1.801862
C	-0.459466	2.079280	0.089809
C	0.850615	1.523652	-0.475102
C	-1.592579	1.069736	0.073453
C	1.677204	1.413744	0.765367
C	-0.895692	3.370538	-0.572878
C	3.012912	0.862931	0.800947
C	3.876375	0.702652	1.862477
C	-2.209520	-1.054616	0.903984
C	-2.745575	-1.603700	-0.391504
C	5.107859	0.128389	1.447165
C	3.592186	1.074073	3.280230
C	5.164815	-0.135399	0.112568
C	-1.986297	-2.461434	-1.177428
C	-3.979716	-1.248389	-0.917237
C	-2.405127	-2.954781	-2.395366
C	-4.449585	-1.702936	-2.134467
C	-3.647835	-2.560638	-2.870458
H	1.313896	2.211539	-1.188334
H	0.727936	0.565823	-0.985161
H	-1.882923	0.891389	-0.970247
H	-2.466064	1.495487	0.587178
H	-1.120546	3.196007	-1.625189
H	-1.789447	3.782426	-0.102281
H	-0.103074	4.117423	-0.521800
H	-3.019684	-0.613131	1.491694
H	-1.786502	-1.858700	1.506480
H	5.921085	-0.079726	2.128682
H	4.417466	0.772378	3.923939
H	3.453324	2.149900	3.396162
H	2.683863	0.597941	3.650626
H	5.982266	-0.568666	-0.443592
H	-1.773866	-3.626907	-2.960766
H	-5.418513	-1.388585	-2.498071
H	-3.995271	-2.928388	-3.826005

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	1.728891
S1	C18	1.703902
F2	C19	1.340207
F3	C20	1.340697
O4	N6	1.366490
O4	C7	1.452518
O5	C14	1.412179
O5	C9	1.409013
N6	C10	1.278090
C7	C8	1.531065
C7	C9	1.517693
C7	C11	1.515518
C8	C10	1.494688
C8	H24	1.093855
C8	H25	1.092084
C9	H27	1.099160
C9	H26	1.097915
C10	C12	1.445260
C11	H29	1.090831
C11	H28	1.090128
C11	H30	1.090270
C12	C13	1.377717
C13	C16	1.420850
C13	C17	1.492897
C14	H31	1.093928
C14	C15	1.505702
C14	H32	1.090182
C15	C19	1.389204
C15	C20	1.387712
C16	H33	1.081256
C16	C18	1.361608
C17	H35	1.090929
C17	H34	1.089251
C17	H36	1.090388
C18	H37	1.079472
C19	C21	1.379196
C20	C22	1.381680
C21	C23	1.387582
C21	H38	1.081629
C22	C23	1.385691
C22	H39	1.081594
C23	H40	1.081213

Solvation input


CPCM Dielectric	-0.03338115Eh
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	-1461.18623602	Eh
Nuclear Repulsion	2081.67273085	Eh
Electronic Energy	-3542.85896687	Eh
One Electron Energy	-6142.19485416	Eh
Two Electron Energy	2599.33588729	Eh
Potential Energy	-2917.32618373	Eh
Kinetic Energy	1456.13994771	Eh
Virial Ratio	2.00346552
Dispersion correction	-0.019011382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23624	-6.64816	-0.41192
y	11.17315	-11.83829	-0.66514
z	2.24844	-4.54276	-2.29432
μ [Debye]			6.16144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18623602	Eh
Final Single Point Energy	-1461.2052474
CPCM Dielectric	-0.03338115	Eh
Nuclear Repulsion	2081.67273085	Eh
Dispersion correction	-0.019011382	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License