methiozolin_CONF201_water

Title:	methiozolin_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374890
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_CONF201_water
S	3.385681	0.771340	-1.093933
F	-4.741980	-1.201353	0.227457
F	-0.432268	-2.328281	-1.204039
O	-0.138430	1.970585	2.052887
O	-1.112240	-0.412204	0.976448
N	1.178872	1.609866	2.054472
C	-0.694669	1.919279	0.710279
C	0.519919	1.612281	-0.171721
C	-1.735074	0.816555	0.686375
C	1.579413	1.394140	0.860015
C	-1.336822	3.257477	0.405619
C	2.937746	1.004047	0.558171
C	4.000123	0.769420	1.404014
C	-1.993993	-1.513576	0.960635
C	-2.560784	-1.780566	-0.409699
C	5.167022	0.405504	0.680598
C	3.974086	0.873886	2.893180
C	4.985071	0.368577	-0.668293
C	-3.900084	-1.611955	-0.731235
C	-1.738503	-2.169823	-1.459973
C	-4.415857	-1.838724	-1.993026
C	-2.193171	-2.403458	-2.740902
C	-3.547506	-2.237068	-2.996631
H	0.777917	2.452039	-0.822562
H	0.376034	0.739368	-0.812368
H	-2.203154	0.808871	-0.305939
H	-2.525964	1.034553	1.417084
H	-2.145263	3.481281	1.102800
H	-0.600826	4.059702	0.460579
H	-1.753026	3.255453	-0.601858
H	-2.802595	-1.372217	1.683831
H	-1.415804	-2.374504	1.298869
H	6.109851	0.179573	1.159717
H	4.942664	0.596952	3.307311
H	3.746414	1.888227	3.224576
H	3.219635	0.220674	3.333236
H	5.712050	0.121901	-1.427213
H	-5.471712	-1.700122	-2.184167
H	-1.507979	-2.708057	-3.520705
H	-3.929130	-2.417043	-3.992278

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	1.727497
S1	C18	1.703360
F2	C19	1.340326
F3	C20	1.340470
O4	C7	1.454177
O4	N6	1.365798
O5	C14	1.410942
O5	C9	1.407804
N6	C10	1.278162
C7	C8	1.532121
C7	C9	1.516250
C7	C11	1.515240
C8	C10	1.494855
C8	H24	1.093321
C8	H25	1.092295
C9	H27	1.098620
C9	H26	1.097199
C10	C12	1.445113
C11	H30	1.090064
C11	H28	1.090746
C11	H29	1.090081
C12	C13	1.378095
C13	C16	1.420359
C13	C17	1.493053
C14	H31	1.093998
C14	C15	1.506768
C14	H32	1.090826
C15	C20	1.389512
C15	C19	1.387638
C16	H33	1.081446
C16	C18	1.361608
C17	H35	1.091121
C17	H34	1.089192
C17	H36	1.090656
C18	H37	1.079494
C19	C21	1.381869
C20	C22	1.379162
C21	C23	1.385617
C21	H38	1.081931
C22	C23	1.388275
C22	H39	1.081832
C23	H40	1.081361

Solvation input


CPCM Dielectric	-0.03375390Eh
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	-1461.18612784	Eh
Nuclear Repulsion	2094.36674836	Eh
Electronic Energy	-3555.55287620	Eh
One Electron Energy	-6167.55694537	Eh
Two Electron Energy	2612.00406916	Eh
Potential Energy	-2917.32960845	Eh
Kinetic Energy	1456.14348061	Eh
Virial Ratio	2.00346302
Dispersion correction	-0.019311201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35465	-6.06482	-0.71017
y	11.04103	-11.32767	-0.28664
z	3.99148	-6.39266	-2.40118
μ [Debye]			6.40623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18612784	Eh
Final Single Point Energy	-1461.20543904
CPCM Dielectric	-0.0337539	Eh
Nuclear Repulsion	2094.36674836	Eh
Dispersion correction	-0.019311201	Eh

Report data

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