methiozolin_CONF179_water

Title:	methiozolin_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374906
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_CONF179_water
S	3.573406	1.191370	-1.035055
F	-4.668015	-0.977749	0.355877
F	-0.781506	-2.693163	-1.599099
O	-0.076458	1.563472	2.179524
O	-1.016313	-0.590660	0.680930
N	1.266206	1.319077	2.154780
C	-0.601457	1.753551	0.837433
C	0.634482	1.623225	-0.058763
C	-1.637637	0.670956	0.601398
C	1.698183	1.336001	0.952025
C	-1.243295	3.125092	0.762874
C	3.088425	1.120712	0.623598
C	4.161237	0.863595	1.449040
C	-1.923811	-1.669302	0.734201
C	-2.690879	-1.851860	-0.548942
C	5.366006	0.731461	0.708562
C	4.103680	0.736182	2.935285
C	5.201652	0.883892	-0.634217
C	-4.024581	-1.499151	-0.698472
C	-2.076204	-2.358152	-1.686875
C	-4.726951	-1.654886	-1.877869
C	-2.725853	-2.542059	-2.889600
C	-4.064048	-2.184810	-2.973350
H	0.844766	2.548467	-0.601334
H	0.551356	0.826186	-0.800944
H	-2.098222	0.833604	-0.381509
H	-2.433314	0.761843	1.353316
H	-2.072293	3.218158	1.465784
H	-0.513568	3.904297	0.984450
H	-1.630780	3.306332	-0.239921
H	-2.615651	-1.550524	1.573263
H	-1.330195	-2.560083	0.940157
H	6.322573	0.529705	1.170589
H	3.418700	-0.052474	3.247460
H	5.089522	0.503476	3.334793
H	3.759124	1.657189	3.406674
H	5.954677	0.829426	-1.405811
H	-5.767281	-1.365110	-1.936518
H	-2.198709	-2.952535	-3.740244
H	-4.594694	-2.317612	-3.906020

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	1.729546
S1	C18	1.704816
F2	C19	1.340716
F3	C20	1.340216
O4	N6	1.364950
O4	C7	1.453603
O5	C9	1.408561
O5	C14	1.410624
N6	C10	1.278088
C7	C8	1.532220
C7	C9	1.517034
C7	C11	1.516127
C8	C10	1.495209
C8	H24	1.093012
C8	H25	1.092252
C9	H27	1.098519
C9	H26	1.097588
C10	C12	1.444641
C11	H28	1.090863
C11	H30	1.090225
C11	H29	1.090302
C12	C13	1.377820
C13	C17	1.492806
C13	C16	1.420294
C14	H32	1.090087
C14	H31	1.093973
C14	C15	1.506047
C15	C19	1.387632
C15	C20	1.388902
C16	H33	1.081293
C16	C18	1.361361
C17	H34	1.090243
C17	H35	1.088872
C17	H36	1.090495
C18	H37	1.079523
C19	C21	1.381504
C20	C22	1.379280
C21	C23	1.385763
C21	H38	1.081525
C22	C23	1.387590
C22	H39	1.081650
C23	H40	1.081247

Solvation input


CPCM Dielectric	-0.03301258Eh
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	-1461.18622412	Eh
Nuclear Repulsion	2067.89659644	Eh
Electronic Energy	-3529.08282057	Eh
One Electron Energy	-6114.62038173	Eh
Two Electron Energy	2585.53756117	Eh
Potential Energy	-2917.33283458	Eh
Kinetic Energy	1456.14661046	Eh
Virial Ratio	2.00346092
Dispersion correction	-0.018795650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81300	-6.59913	-0.78613
y	11.01989	-10.90723	0.11267
z	5.32138	-7.53895	-2.21757
μ [Debye]			5.98718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18622412	Eh
Final Single Point Energy	-1461.20501977
CPCM Dielectric	-0.03301258	Eh
Nuclear Repulsion	2067.89659644	Eh
Dispersion correction	-0.018795650	Eh

Report data

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