methiozolin_CONF6_water

Title:	methiozolin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374856
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_CONF6_water
S	3.126622	1.052913	-0.769609
F	-3.305002	-1.441212	1.118086
F	-0.604671	-0.571165	-2.604693
O	-1.217579	1.040050	1.416949
O	-2.328419	1.384284	-1.423648
N	-0.017533	0.391010	1.505602
C	-1.100359	2.212112	0.569205
C	0.229389	1.997445	-0.151203
C	-2.316292	2.289189	-0.346360
C	0.803606	0.874625	0.653999
C	-1.072741	3.435473	1.471189
C	2.139773	0.355700	0.468377
C	2.796881	-0.667602	1.116036
C	-2.948598	0.133743	-1.222261
C	-2.006389	-0.950033	-0.768705
C	4.100068	-0.864813	0.585246
C	2.252899	-1.475774	2.246583
C	4.411866	-0.013267	-0.430307
C	-2.223796	-1.711018	0.369577
C	-0.862536	-1.268780	-1.487602
C	-1.389087	-2.732223	0.776337
C	0.017884	-2.267472	-1.123490
C	-0.261737	-3.005060	0.016931
H	0.856921	2.890415	-0.123277
H	0.122166	1.708595	-1.199278
H	-2.326493	3.288896	-0.787290
H	-3.227851	2.197907	0.257764
H	-0.251066	3.374166	2.185966
H	-0.932648	4.340533	0.880005
H	-2.004771	3.538147	2.029524
H	-3.380048	-0.155807	-2.183460
H	-3.784132	0.225100	-0.524162
H	4.778297	-1.621587	0.954738
H	2.104850	-0.865231	3.137962
H	1.288637	-1.918412	2.003577
H	2.940229	-2.279281	2.503476
H	5.330369	0.039164	-0.994973
H	-1.612190	-3.296623	1.671784
H	0.895372	-2.467706	-1.723457
H	0.408375	-3.798364	0.318194

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	C18	1.704030
S1	C12	1.729909
F2	C19	1.342411
F3	C20	1.342033
O4	C7	1.451255
O4	N6	1.367195
O5	C9	1.406965
O5	C14	1.410330
N6	C10	1.278038
C7	C11	1.520181
C7	C9	1.524038
C7	C8	1.527514
C8	H24	1.091775
C8	C10	1.496262
C8	H25	1.092425
C9	H26	1.092674
C9	H27	1.097378
C10	C12	1.445365
C11	H28	1.090786
C11	H29	1.090073
C11	H30	1.091311
C12	C13	1.377824
C13	C17	1.492379
C13	C16	1.420889
C14	H32	1.092614
C14	C15	1.506002
C14	H31	1.092654
C15	C20	1.388097
C15	C19	1.386380
C16	H33	1.081307
C16	C18	1.361505
C17	H36	1.088136
C17	H34	1.090522
C17	H35	1.088477
C18	H37	1.079465
C19	C21	1.380236
C20	C22	1.380255
C21	C23	1.386382
C21	H38	1.081734
C22	H39	1.081684
C22	C23	1.386645
C23	H40	1.081268

Solvation input


CPCM Dielectric	-0.02938138Eh
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	-1461.18221209	Eh
Nuclear Repulsion	2259.55946792	Eh
Electronic Energy	-3720.74168002	Eh
One Electron Energy	-6498.43102886	Eh
Two Electron Energy	2777.68934885	Eh
Potential Energy	-2917.33714941	Eh
Kinetic Energy	1456.15493732	Eh
Virial Ratio	2.00345243
Dispersion correction	-0.025486985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56573	-3.55937	1.00636
y	6.70463	-6.46426	0.24037
z	8.89842	-9.05623	-0.15781
μ [Debye]			2.66033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18221209	Eh
Final Single Point Energy	-1461.20769908
CPCM Dielectric	-0.02938138	Eh
Nuclear Repulsion	2259.55946792	Eh
Dispersion correction	-0.025486985	Eh

Report data

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