methiozolin_CONF113_water

Title:	methiozolin_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374926
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_CONF113_water
S	2.798937	-0.083366	-0.600339
F	-0.580229	-1.854184	1.106414
F	-3.128524	-0.486522	-2.572284
O	-0.541215	2.752110	1.516503
O	-2.196170	0.704035	0.841540
N	0.462014	1.883248	1.857737
C	-0.895424	2.599560	0.116145
C	0.252456	1.762649	-0.447264
C	-2.233409	1.875427	0.053378
C	0.909876	1.301168	0.812067
C	-1.008895	3.972509	-0.511931
C	1.960853	0.311481	0.858551
C	2.415039	-0.439228	1.919295
C	-2.821232	-0.430905	0.278740
C	-1.905335	-1.141406	-0.681514
C	3.444698	-1.332458	1.518825
C	1.898576	-0.366237	3.318072
C	3.753569	-1.249707	0.195212
C	-0.777051	-1.808519	-0.219197
C	-2.062965	-1.120040	-2.059105
C	0.142076	-2.420554	-1.043518
C	-1.176218	-1.715668	-2.936250
C	-0.069891	-2.366313	-2.414030
H	0.944395	2.363227	-1.045942
H	-0.085491	0.937105	-1.075921
H	-2.451444	1.661501	-0.998153
H	-3.029912	2.536517	0.416984
H	-1.273000	3.879625	-1.565679
H	-1.778557	4.574150	-0.027199
H	-0.060898	4.506519	-0.452060
H	-3.764208	-0.169098	-0.206241
H	-3.074043	-1.092174	1.108181
H	3.930160	-2.017234	2.200560
H	0.809484	-0.405099	3.349736
H	2.285624	-1.193859	3.910118
H	2.195735	0.560421	3.810453
H	4.495555	-1.814422	-0.348639
H	1.004951	-2.922398	-0.626389
H	-1.349804	-1.669727	-4.002988
H	0.637696	-2.836141	-3.083213

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	1.728192
S1	C18	1.704281
F2	C19	1.340921
F3	C20	1.341683
O4	C7	1.452494
O4	N6	1.370339
O5	C9	1.412355
O5	C14	1.412634
N6	C10	1.277820
C7	C9	1.522666
C7	C11	1.514049
C7	C8	1.528227
C8	C10	1.493680
C8	H24	1.094481
C8	H25	1.091302
C9	H27	1.097117
C9	H26	1.094998
C10	C12	1.444366
C11	H29	1.090558
C11	H28	1.090304
C11	H30	1.089702
C12	C13	1.376600
C13	C16	1.420716
C13	C17	1.492863
C14	H31	1.092224
C14	H32	1.090487
C14	C15	1.505246
C15	C19	1.389893
C15	C20	1.386745
C16	C18	1.361690
C16	H33	1.081367
C17	H34	1.090245
C17	H36	1.090613
C17	H35	1.088707
C18	H37	1.079454
C19	C21	1.378001
C20	C22	1.382200
C21	C23	1.387867
C21	H38	1.081849
C22	C23	1.385645
C22	H39	1.081745
C23	H40	1.081306

Solvation input


CPCM Dielectric	-0.03573403Eh
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	-1461.18340061	Eh
Nuclear Repulsion	2248.64847959	Eh
Electronic Energy	-3709.83188020	Eh
One Electron Energy	-6475.99020078	Eh
Two Electron Energy	2766.15832058	Eh
Potential Energy	-2917.33788312	Eh
Kinetic Energy	1456.15448251	Eh
Virial Ratio	2.00345356
Dispersion correction	-0.024876545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64950	-2.28304	0.36645
y	8.26035	-9.37055	-1.11020
z	2.57028	-5.16849	-2.59821
μ [Debye]			7.24192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18340061	Eh
Final Single Point Energy	-1461.20827716
CPCM Dielectric	-0.03573403	Eh
Nuclear Repulsion	2248.64847959	Eh
Dispersion correction	-0.024876545	Eh

Report data

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