methiozolin_CONF212_water

Title:	methiozolin_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374886
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_CONF212_water
S	3.101556	-1.230036	0.654224
F	-4.062381	-0.837058	0.611090
F	-0.837066	-0.937697	-2.775835
O	-0.817086	0.509149	1.228921
O	-2.702430	1.543988	-0.674428
N	0.417974	-0.067130	1.105334
C	-0.775887	1.882115	0.771655
C	0.719842	2.197446	0.712030
C	-1.349840	1.946051	-0.640222
C	1.290926	0.819328	0.812649
C	-1.549918	2.726706	1.761207
C	2.675780	0.447192	0.629902
C	3.778858	1.246011	0.435162
C	-3.003345	0.507391	-1.586274
C	-2.497808	-0.832679	-1.123342
C	4.966046	0.469425	0.310653
C	3.798607	2.740911	0.359199
C	4.751566	-0.869480	0.407111
C	-3.047073	-1.454995	-0.009724
C	-1.433065	-1.497807	-1.712408
C	-2.608021	-2.663632	0.486406
C	-0.945148	-2.709237	-1.259102
C	-1.545837	-3.288175	-0.153345
H	1.058477	2.822574	1.542024
H	1.003145	2.704087	-0.211993
H	-0.729373	1.341441	-1.311448
H	-1.269480	2.981556	-0.991379
H	-2.588296	2.405532	1.846690
H	-1.095105	2.673338	2.750672
H	-1.546727	3.770519	1.446322
H	-2.618468	0.736071	-2.583386
H	-4.090558	0.482457	-1.672601
H	5.942130	0.907675	0.155264
H	3.360121	3.205117	1.242087
H	4.824014	3.097695	0.277456
H	3.255223	3.112521	-0.510155
H	5.482810	-1.661516	0.344358
H	-3.079337	-3.104932	1.354098
H	-0.112603	-3.184344	-1.760372
H	-1.180483	-4.235265	0.218999

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	1.706927
S1	C12	1.730598
F2	C19	1.340935
F3	C20	1.341572
O4	N6	1.368483
O4	C7	1.447697
O5	C9	1.411497
O5	C14	1.412992
N6	C10	1.278091
C7	C8	1.529769
C7	C9	1.525420
C7	C11	1.513827
C8	H24	1.092863
C8	H25	1.091221
C8	C10	1.495149
C9	H27	1.096376
C9	H26	1.095937
C10	C12	1.445580
C11	H30	1.090279
C11	H28	1.090270
C11	H29	1.090295
C12	C13	1.375797
C13	C17	1.496959
C13	C16	1.424080
C14	H32	1.090920
C14	H31	1.093004
C14	C15	1.505211
C15	C19	1.388926
C15	C20	1.386749
C16	C18	1.359401
C16	H33	1.081179
C17	H34	1.089609
C17	H36	1.090475
C17	H35	1.088777
C18	H37	1.079804
C19	C21	1.378302
C20	C22	1.382430
C21	H38	1.081561
C21	C23	1.388370
C22	C23	1.385170
C22	H39	1.081725
C23	H40	1.081251

Solvation input


CPCM Dielectric	-0.03801021Eh
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	-1461.18379434	Eh
Nuclear Repulsion	2173.31338795	Eh
Electronic Energy	-3634.49718229	Eh
One Electron Energy	-6326.25760427	Eh
Two Electron Energy	2691.76042199	Eh
Potential Energy	-2917.32873444	Eh
Kinetic Energy	1456.14494010	Eh
Virial Ratio	2.00346041
Dispersion correction	-0.021906992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55154	-8.60038	1.95115
y	18.77486	-17.35837	1.41649
z	3.63874	-4.40052	-0.76178
μ [Debye]			6.42716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18379434	Eh
Final Single Point Energy	-1461.20570133
CPCM Dielectric	-0.03801021	Eh
Nuclear Repulsion	2173.31338795	Eh
Dispersion correction	-0.021906992	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License