methiozolin_CONF241_water

Title:	methiozolin_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374878
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_CONF241_water
S	2.866682	0.997073	-0.984176
F	-0.397228	-0.408671	-2.171488
F	-3.744623	-2.575011	0.281485
O	-0.633249	2.165790	2.197362
O	-1.819860	0.632079	0.193097
N	0.478455	1.367326	2.124492
C	-0.939445	2.735339	0.896980
C	0.330366	2.468357	0.089635
C	-2.139345	1.996320	0.327768
C	1.024265	1.482997	0.974393
C	-1.256901	4.204823	1.077149
C	2.214198	0.755883	0.598483
C	2.964521	-0.148383	1.318105
C	-2.710044	-0.076062	-0.642332
C	-2.107664	-1.418327	-0.934499
C	4.067599	-0.625373	0.561017
C	2.685843	-0.595155	2.714850
C	4.141044	-0.094819	-0.691039
C	-0.946041	-1.531841	-1.690129
C	-2.631505	-2.613426	-0.464045
C	-0.337724	-2.734000	-1.982130
C	-2.069231	-3.847852	-0.728949
C	-0.914631	-3.897048	-1.492931
H	0.943329	3.366805	-0.027919
H	0.125867	2.082371	-0.909939
H	-2.386554	2.441338	-0.645205
H	-3.012428	2.134773	0.980044
H	-2.128496	4.351714	1.716155
H	-0.411429	4.732093	1.518942
H	-1.468983	4.663974	0.111619
H	-2.872150	0.468184	-1.580684
H	-3.691860	-0.181845	-0.171459
H	4.780131	-1.342424	0.944733
H	2.748144	0.230913	3.424227
H	1.686307	-1.019254	2.811783
H	3.405086	-1.353159	3.020861
H	4.878657	-0.294342	-1.453305
H	0.563731	-2.759497	-2.579269
H	-2.525966	-4.748727	-0.342472
H	-0.457601	-4.852398	-1.710407

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	1.703572
S1	C12	1.728791
F2	C19	1.339557
F3	C20	1.340270
O4	C7	1.452286
O4	N6	1.370672
O5	C9	1.407608
O5	C14	1.411323
N6	C10	1.278286
C7	C11	1.514141
C7	C9	1.519839
C7	C8	1.528236
C8	C10	1.495068
C8	H24	1.093961
C8	H25	1.090850
C9	H26	1.098103
C9	H27	1.098593
C10	C12	1.444280
C11	H29	1.089962
C11	H28	1.090680
C11	H30	1.089976
C12	C13	1.377874
C13	C16	1.420381
C13	C17	1.492703
C14	H31	1.096807
C14	H32	1.094017
C14	C15	1.499966
C15	C19	1.390406
C15	C20	1.387083
C16	H33	1.081250
C16	C18	1.361810
C17	H36	1.088817
C17	H35	1.090105
C17	H34	1.090635
C18	H37	1.079320
C19	C21	1.378586
C20	C22	1.382076
C21	H38	1.081594
C21	C23	1.387378
C22	C23	1.385348
C22	H39	1.081456
C23	H40	1.081141

Solvation input


CPCM Dielectric	-0.03503693Eh
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	-1461.18524266	Eh
Nuclear Repulsion	2152.65692928	Eh
Electronic Energy	-3613.84217194	Eh
One Electron Energy	-6284.84270735	Eh
Two Electron Energy	2671.00053541	Eh
Potential Energy	-2917.33351588	Eh
Kinetic Energy	1456.14827322	Eh
Virial Ratio	2.00345910
Dispersion correction	-0.020001081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99581	-3.78284	0.21296
y	10.22059	-10.27084	-0.05026
z	6.41467	-8.49427	-2.07960
μ [Debye]			5.31511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18524266	Eh
Final Single Point Energy	-1461.20524374
CPCM Dielectric	-0.03503693	Eh
Nuclear Repulsion	2152.65692928	Eh
Dispersion correction	-0.020001081	Eh

Report data

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