methiozolin_CONF209_water

Title:	methiozolin_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374889
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_CONF209_water
S	3.074325	-1.242352	0.552205
F	-4.058495	-0.834722	0.595248
F	-0.816974	-0.924305	-2.776797
O	-0.828751	0.502423	1.241557
O	-2.701854	1.546184	-0.665367
N	0.403921	-0.077078	1.113044
C	-0.783203	1.878686	0.795451
C	0.712895	2.190994	0.742271
C	-1.351498	1.954680	-0.618492
C	1.279990	0.809124	0.829413
C	-1.556740	2.717675	1.790033
C	2.661728	0.436809	0.630654
C	3.772186	1.236994	0.490569
C	-2.986720	0.518466	-1.592028
C	-2.484316	-0.824131	-1.131043
C	4.953024	0.460567	0.321221
C	3.802828	2.733485	0.512925
C	4.728112	-0.880306	0.331346
C	-3.037650	-1.448388	-0.020461
C	-1.416092	-1.486322	-1.715697
C	-2.596012	-2.655091	0.477892
C	-0.925529	-2.695593	-1.259613
C	-1.528369	-3.276012	-0.155966
H	1.050789	2.807926	1.578106
H	1.000664	2.702773	-0.177549
H	-0.724918	1.358630	-1.291265
H	-1.273996	2.993331	-0.959809
H	-1.554035	3.762668	1.479804
H	-2.594689	2.395811	1.875305
H	-1.100125	2.659959	2.778244
H	-2.583001	0.756769	-2.578888
H	-4.071735	0.492073	-1.699229
H	5.933012	0.900033	0.196937
H	3.368430	3.140543	1.425541
H	4.830434	3.087759	0.452900
H	3.260289	3.165105	-0.328602
H	5.452938	-1.672718	0.219874
H	-3.070054	-3.096740	1.344001
H	-0.088946	-3.167175	-1.757091
H	-1.160170	-4.220536	0.219881

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	1.707298
S1	C12	1.730888
F2	C19	1.340824
F3	C20	1.341916
O4	N6	1.368144
O4	C7	1.447475
O5	C9	1.411569
O5	C14	1.412818
N6	C10	1.278005
C7	C8	1.529272
C7	C9	1.525768
C7	C11	1.513755
C8	H24	1.092427
C8	H25	1.091237
C8	C10	1.496247
C9	H27	1.096038
C9	H26	1.095674
C10	C12	1.444757
C11	H28	1.090073
C11	H29	1.090049
C11	H30	1.090133
C12	C13	1.375877
C13	C17	1.496972
C13	C16	1.423340
C14	H31	1.092552
C14	H32	1.090617
C14	C15	1.505817
C15	C19	1.388981
C15	C20	1.386153
C16	C18	1.359643
C16	H33	1.081181
C17	H34	1.089617
C17	H36	1.090327
C17	H35	1.088617
C18	H37	1.079683
C19	C21	1.378235
C20	C22	1.382390
C21	H38	1.081626
C21	C23	1.388229
C22	C23	1.385041
C22	H39	1.081548
C23	H40	1.081183

Solvation input


CPCM Dielectric	-0.03799747Eh
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	-1461.18368846	Eh
Nuclear Repulsion	2176.10850551	Eh
Electronic Energy	-3637.29219397	Eh
One Electron Energy	-6331.84558509	Eh
Two Electron Energy	2694.55339112	Eh
Potential Energy	-2917.33536476	Eh
Kinetic Energy	1456.15167630	Eh
Virial Ratio	2.00345569
Dispersion correction	-0.022014761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.60667	-8.63465	1.97202
y	18.78132	-17.34844	1.43288
z	4.24957	-4.96003	-0.71046
μ [Debye]			6.45374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18368846	Eh
Final Single Point Energy	-1461.20570322
CPCM Dielectric	-0.03799747	Eh
Nuclear Repulsion	2176.10850551	Eh
Dispersion correction	-0.022014761	Eh

Report data

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