methiozolin_CONF99_water

Title:	methiozolin_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374845
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_CONF99_water
S	2.342153	0.406697	-1.337479
F	-2.343449	-0.294243	-2.608202
F	-1.006179	-2.117858	1.487336
O	-0.564363	2.323253	2.058752
O	-2.348448	0.508945	1.084568
N	0.493011	1.457986	1.960872
C	-1.141897	2.580580	0.750892
C	-0.108163	1.997903	-0.211442
C	-2.481860	1.857541	0.692359
C	0.763382	1.234359	0.731770
C	-1.341982	4.073095	0.591839
C	1.830573	0.356006	0.311315
C	2.544171	-0.576412	1.030663
C	-2.852774	-0.482430	0.212755
C	-1.743388	-1.186109	-0.522346
C	3.502197	-1.236486	0.216220
C	2.342533	-0.902729	2.473363
C	3.505550	-0.808982	-1.076933
C	-1.520485	-1.072574	-1.887248
C	-0.838410	-1.985529	0.162736
C	-0.487251	-1.710803	-2.544450
C	0.214697	-2.643557	-0.436034
C	0.382010	-2.497176	-1.804313
H	0.464836	2.778141	-0.721801
H	-0.548698	1.367623	-0.984405
H	-2.883066	1.951754	-0.322283
H	-3.189277	2.356374	1.365609
H	-1.786174	4.289462	-0.380377
H	-2.006438	4.473249	1.358671
H	-0.389994	4.600847	0.647822
H	-3.574275	-0.064613	-0.491818
H	-3.401773	-1.207007	0.818584
H	4.160318	-2.009725	0.587980
H	1.290814	-1.065882	2.707558
H	2.892043	-1.804790	2.738325
H	2.691301	-0.100132	3.124586
H	4.135310	-1.147352	-1.885716
H	-0.360010	-1.585365	-3.611090
H	0.890072	-3.247851	0.154234
H	1.204139	-2.996201	-2.298040

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	1.727080
S1	C18	1.702719
F2	C19	1.342700
F3	C20	1.341724
O4	C7	1.452674
O4	N6	1.369784
O5	C14	1.413233
O5	C9	1.410793
N6	C10	1.278202
C7	C9	1.523717
C7	C11	1.514243
C7	C8	1.527811
C8	H24	1.094333
C8	C10	1.494068
C8	H25	1.090319
C9	H27	1.096603
C9	H26	1.095144
C10	C12	1.444709
C11	H30	1.089925
C11	H28	1.090562
C11	H29	1.090714
C12	C13	1.376985
C13	C17	1.492824
C13	C16	1.420151
C14	H32	1.092447
C14	C15	1.505415
C14	H31	1.091585
C15	C20	1.388306
C15	C19	1.387636
C16	H33	1.081308
C16	C18	1.361990
C17	H36	1.090822
C17	H34	1.089761
C17	H35	1.088981
C18	H37	1.079454
C19	C21	1.380878
C20	C22	1.378608
C21	H38	1.081502
C21	C23	1.386290
C22	H39	1.081535
C22	C23	1.386221
C23	H40	1.081059

Solvation input


CPCM Dielectric	-0.03662231Eh
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	-1461.18168385	Eh
Nuclear Repulsion	2278.25345829	Eh
Electronic Energy	-3739.43514214	Eh
One Electron Energy	-6535.29240988	Eh
Two Electron Energy	2795.85726774	Eh
Potential Energy	-2917.34235990	Eh
Kinetic Energy	1456.16067605	Eh
Virial Ratio	2.00344811
Dispersion correction	-0.026494928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.51805	-2.26327	0.25478
y	8.30726	-8.74011	-0.43286
z	3.73986	-6.38106	-2.64120
μ [Debye]			6.83371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18168385	Eh
Final Single Point Energy	-1461.20817877
CPCM Dielectric	-0.03662231	Eh
Nuclear Repulsion	2278.25345829	Eh
Dispersion correction	-0.026494928	Eh

Report data

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