methiozolin_CONF25_water

Title:	methiozolin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374874
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_CONF25_water
S	2.804213	0.273277	-0.838991
F	-2.287938	-1.916290	1.245327
F	-1.222505	-0.228115	-2.987248
O	-0.436849	2.648849	1.901893
O	-2.591384	1.267237	-0.663382
N	0.577702	1.721674	2.027749
C	-0.971387	2.581901	0.557953
C	0.210578	2.043609	-0.235434
C	-2.116774	1.565424	0.631963
C	0.940281	1.334752	0.863781
C	-1.440678	3.955853	0.142540
C	1.949411	0.320578	0.661821
C	2.345132	-0.695754	1.500867
C	-2.996657	-0.077233	-0.838221
C	-1.823859	-1.025089	-0.874088
C	3.350797	-1.500622	0.900295
C	1.772738	-0.981712	2.849856
C	3.695087	-1.095844	-0.352980
C	-1.490251	-1.880969	0.166879
C	-0.951923	-1.042379	-1.955921
C	-0.375945	-2.698132	0.158071
C	0.172846	-1.836395	-2.024347
C	0.455244	-2.667047	-0.949919
H	0.832958	2.846495	-0.645841
H	-0.075859	1.398027	-1.061789
H	-2.927013	1.974590	1.247986
H	-1.754215	0.666255	1.139997
H	-1.862145	3.920114	-0.861861
H	-2.214545	4.330165	0.814094
H	-0.614554	4.667081	0.131362
H	-3.535675	-0.115182	-1.785006
H	-3.706179	-0.377984	-0.063038
H	3.790059	-2.359366	1.388908
H	2.152013	-0.294725	3.607214
H	0.685984	-0.891717	2.852708
H	2.029421	-1.992088	3.164678
H	4.426640	-1.535527	-1.013886
H	-0.161781	-3.338223	1.003408
H	0.815777	-1.800891	-2.892856
H	1.335889	-3.293321	-0.975976

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	1.727820
S1	C18	1.704217
F2	C19	1.341865
F3	C20	1.341595
O4	C7	1.447891
O4	N6	1.380147
O5	C9	1.411414
O5	C14	1.415067
N6	C10	1.279060
C7	C9	1.533171
C7	C11	1.510148
C7	C8	1.521927
C8	H25	1.087053
C8	C10	1.497738
C8	H24	1.095635
C9	H27	1.094556
C9	H26	1.096991
C10	C12	1.444881
C11	H30	1.090161
C11	H28	1.089832
C11	H29	1.090855
C12	C13	1.376054
C13	C17	1.493043
C13	C16	1.421218
C14	H32	1.093061
C14	C15	1.508368
C14	H31	1.090130
C15	C20	1.389581
C15	C19	1.388322
C16	C18	1.361278
C16	H33	1.081265
C17	H34	1.090592
C17	H35	1.090478
C17	H36	1.088971
C18	H37	1.079485
C19	C21	1.381851
C20	C22	1.378495
C21	H38	1.081747
C21	C23	1.385454
C22	C23	1.387129
C22	H39	1.081170
C23	H40	1.080941

Solvation input


CPCM Dielectric	-0.02850128Eh
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	-1461.18308534	Eh
Nuclear Repulsion	2262.54757982	Eh
Electronic Energy	-3723.73066516	Eh
One Electron Energy	-6502.90522713	Eh
Two Electron Energy	2779.17456196	Eh
Potential Energy	-2917.32588005	Eh
Kinetic Energy	1456.14279471	Eh
Virial Ratio	2.00346140
Dispersion correction	-0.026509489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77671	-1.04872	0.72799
y	5.02155	-6.70540	-1.68386
z	6.97697	-8.09703	-1.12006
μ [Debye]			5.46331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18308534	Eh
Final Single Point Energy	-1461.20959483
CPCM Dielectric	-0.02850128	Eh
Nuclear Repulsion	2262.54757982	Eh
Dispersion correction	-0.026509489	Eh

Report data

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