methiozolin_CONF68_water

Title:	methiozolin_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374852
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_CONF68_water
S	3.611219	0.903092	-1.062989
F	-1.888569	-1.221526	-2.979140
F	-4.263905	-1.341473	1.048740
O	-0.029664	1.603930	2.098870
O	-2.095150	0.996162	-0.796526
N	1.294506	1.258462	2.099255
C	-0.506187	1.847179	0.749260
C	0.718876	1.578406	-0.129269
C	-1.623944	0.837818	0.522392
C	1.746016	1.241205	0.903933
C	-0.991295	3.280966	0.667682
C	3.120610	0.922593	0.594275
C	4.169732	0.615845	1.433285
C	-3.282239	0.284055	-1.072815
C	-3.101486	-1.207661	-0.981230
C	5.362365	0.371045	0.701575
C	4.101312	0.542461	2.922687
C	5.211227	0.493514	-0.645899
C	-2.381846	-1.909331	-1.940027
C	-3.580521	-1.965383	0.078266
C	-2.157330	-3.269103	-1.884374
C	-3.389714	-3.329277	0.187608
C	-2.671732	-3.974878	-0.806425
H	1.010757	2.452129	-0.716615
H	0.572833	0.752202	-0.829203
H	-2.429258	1.010258	1.248900
H	-1.235230	-0.176026	0.687352
H	-1.321887	3.520771	-0.341080
H	-1.826006	3.454782	1.347305
H	-0.188657	3.973092	0.924100
H	-3.577067	0.564104	-2.084326
H	-4.087169	0.607027	-0.406398
H	6.301311	0.115799	1.172741
H	5.083082	0.318478	3.336762
H	3.757576	1.480395	3.358599
H	3.411587	-0.232770	3.257524
H	5.960091	0.359151	-1.411199
H	-1.593940	-3.764609	-2.663054
H	-3.790076	-3.871187	1.033437
H	-2.508327	-5.041501	-0.740152

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	1.728468
S1	C18	1.703451
F2	C19	1.340207
F3	C20	1.340931
O4	N6	1.368494
O4	C7	1.451789
O5	C14	1.411599
O5	C9	1.409487
N6	C10	1.277871
C7	C11	1.515826
C7	C8	1.531284
C7	C9	1.523043
C8	C10	1.495402
C8	H24	1.092503
C8	H25	1.092634
C9	H27	1.098267
C9	H26	1.098217
C10	C12	1.444614
C11	H30	1.090420
C11	H28	1.088301
C11	H29	1.090340
C12	C13	1.377929
C13	C17	1.492778
C13	C16	1.420458
C14	C15	1.505416
C14	H32	1.093771
C14	H31	1.090186
C15	C19	1.389070
C15	C20	1.387858
C16	H33	1.081096
C16	C18	1.361443
C17	H36	1.090330
C17	H34	1.088806
C17	H35	1.089905
C18	H37	1.079136
C19	C21	1.379306
C20	C22	1.381510
C21	H38	1.081331
C21	C23	1.387336
C22	H39	1.081380
C22	C23	1.385785
C23	H40	1.081100

Solvation input


CPCM Dielectric	-0.02782990Eh
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	-1461.18475531	Eh
Nuclear Repulsion	2061.52541915	Eh
Electronic Energy	-3522.71017446	Eh
One Electron Energy	-6101.28153229	Eh
Two Electron Energy	2578.57135783	Eh
Potential Energy	-2917.33550030	Eh
Kinetic Energy	1456.15074498	Eh
Virial Ratio	2.00345707
Dispersion correction	-0.018923003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07924	-8.89963	0.17962
y	7.51917	-8.58188	-1.06270
z	8.48329	-9.51962	-1.03633
μ [Debye]			3.80045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18475531	Eh
Final Single Point Energy	-1461.20367831
CPCM Dielectric	-0.0278299	Eh
Nuclear Repulsion	2061.52541915	Eh
Dispersion correction	-0.018923003	Eh

Report data

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