methiozolin_CONF22_water

Title:	methiozolin_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374884
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_CONF22_water
S	2.597635	-1.172031	1.280464
F	-3.786853	-1.130470	0.587341
F	-0.188787	-0.725273	-2.374712
O	-1.197037	0.897373	1.379583
O	-1.960028	1.501269	-1.502584
N	-0.010511	0.226016	1.372430
C	-1.071343	2.174500	0.700678
C	0.343299	2.140112	0.113839
C	-2.169167	2.285058	-0.350162
C	0.856554	0.857981	0.679916
C	-1.243964	3.268409	1.739920
C	2.182226	0.311815	0.493592
C	3.225749	0.789950	-0.265828
C	-2.686539	0.296900	-1.614454
C	-2.034692	-0.884468	-0.947900
C	4.358354	-0.069470	-0.190864
C	3.231943	2.036207	-1.095909
C	4.163442	-1.156663	0.601941
C	-2.610710	-1.567817	0.111647
C	-0.803932	-1.368208	-1.369260
C	-2.040384	-2.676257	0.704952
C	-0.184213	-2.470787	-0.818997
C	-0.819197	-3.124723	0.225958
H	0.942083	2.991919	0.439928
H	0.363527	2.129811	-0.976476
H	-2.201472	3.328100	-0.677510
H	-3.139221	2.067309	0.112737
H	-1.119391	4.251132	1.284406
H	-2.234104	3.231432	2.197529
H	-0.498087	3.170073	2.529632
H	-2.775343	0.095055	-2.683448
H	-3.704999	0.425093	-1.240652
H	5.281592	0.127434	-0.718014
H	4.196777	2.154406	-1.586463
H	2.470903	2.011703	-1.875833
H	3.058189	2.930865	-0.498219
H	4.863317	-1.949613	0.818910
H	-2.538735	-3.173445	1.526181
H	0.774005	-2.805128	-1.191619
H	-0.354509	-3.990831	0.676524

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	1.730182
S1	C18	1.706570
F2	C19	1.341965
F3	C20	1.342648
O4	C7	1.451814
O4	N6	1.363310
O5	C9	1.409305
O5	C14	1.410971
N6	C10	1.277011
C7	C11	1.518703
C7	C9	1.523714
C7	C8	1.531919
C8	H24	1.091078
C8	C10	1.492559
C8	H25	1.090551
C9	H26	1.093680
C9	H27	1.096674
C10	C12	1.445829
C11	H28	1.090301
C11	H29	1.091398
C11	H30	1.090710
C12	C13	1.376326
C13	C17	1.497408
C13	C16	1.423733
C14	C15	1.504935
C14	H32	1.092439
C14	H31	1.091502
C15	C19	1.386147
C15	C20	1.387919
C16	C18	1.359603
C16	H33	1.081215
C17	H36	1.089879
C17	H34	1.088815
C17	H35	1.089983
C18	H37	1.079662
C19	C21	1.380551
C20	C22	1.379319
C21	C23	1.386310
C21	H38	1.081650
C22	H39	1.081116
C22	C23	1.386639
C23	H40	1.081244

Solvation input


CPCM Dielectric	-0.03203837Eh
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	-1461.18198058	Eh
Nuclear Repulsion	2249.88595423	Eh
Electronic Energy	-3711.06793480	Eh
One Electron Energy	-6479.42318682	Eh
Two Electron Energy	2768.35525202	Eh
Potential Energy	-2917.34514477	Eh
Kinetic Energy	1456.16316419	Eh
Virial Ratio	2.00344660
Dispersion correction	-0.024585749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.03349	-6.06422	0.96927
y	17.90344	-16.75177	1.15167
z	-0.41880	-0.21990	-0.63870
μ [Debye]			4.15625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18198058	Eh
Final Single Point Energy	-1461.20656633
CPCM Dielectric	-0.03203837	Eh
Nuclear Repulsion	2249.88595423	Eh
Dispersion correction	-0.024585749	Eh

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