methiozolin_CONF239_water

Title:	methiozolin_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374881
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_CONF239_water
S	2.853187	1.026646	-0.971687
F	-0.301952	-0.381033	-2.102876
F	-3.745658	-2.577958	0.182179
O	-0.664342	2.174754	2.199942
O	-1.824778	0.643924	0.183807
N	0.439786	1.365209	2.122495
C	-0.965598	2.750377	0.901377
C	0.311489	2.494809	0.102668
C	-2.155493	2.005249	0.317689
C	0.990140	1.487802	0.975230
C	-1.295905	4.215987	1.087551
C	2.167067	0.744291	0.590070
C	2.877569	-0.210625	1.284391
C	-2.681302	-0.068767	-0.682140
C	-2.057358	-1.406864	-0.946128
C	3.977482	-0.692506	0.525970
C	2.561945	-0.704137	2.657238
C	4.087111	-0.116926	-0.703260
C	-0.857028	-1.508819	-1.640133
C	-2.591389	-2.606133	-0.498637
C	-0.215519	-2.703498	-1.888003
C	-1.997333	-3.833865	-0.722469
C	-0.800939	-3.871276	-1.420258
H	0.930224	3.392501	0.011522
H	0.116205	2.131568	-0.907043
H	-2.394620	2.451255	-0.656712
H	-3.036639	2.136198	0.960479
H	-2.173013	4.351850	1.721455
H	-0.458032	4.748114	1.537734
H	-1.505846	4.678432	0.123205
H	-2.811752	0.473187	-1.626720
H	-3.678986	-0.180100	-0.247398
H	4.659971	-1.447406	0.891332
H	1.540696	-1.078940	2.727442
H	3.237842	-1.511516	2.934519
H	2.660614	0.085163	3.403483
H	4.830014	-0.310266	-1.462020
H	0.716858	-2.719959	-2.436022
H	-2.461777	-4.738894	-0.355212
H	-0.319085	-4.821351	-1.604930

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	1.703637
S1	C12	1.729037
F2	C19	1.339456
F3	C20	1.340388
O4	C7	1.452022
O4	N6	1.371299
O5	C9	1.407303
O5	C14	1.411179
N6	C10	1.278333
C7	C9	1.520446
C7	C11	1.513861
C7	C8	1.527810
C8	C10	1.495324
C8	H24	1.094071
C8	H25	1.090686
C9	H27	1.098519
C9	H26	1.097980
C10	C12	1.444408
C11	H28	1.090693
C11	H29	1.089888
C11	H30	1.089905
C12	C13	1.377955
C13	C16	1.420289
C13	C17	1.492609
C14	H32	1.093969
C14	H31	1.096797
C14	C15	1.499833
C15	C19	1.390263
C15	C20	1.386969
C16	H33	1.081275
C16	C18	1.361733
C17	H35	1.088845
C17	H34	1.090117
C17	H36	1.090693
C18	H37	1.079353
C19	C21	1.378489
C20	C22	1.382147
C21	H38	1.081630
C21	C23	1.387518
C22	C23	1.385521
C22	H39	1.081510
C23	H40	1.081170

Solvation input


CPCM Dielectric	-0.03495746Eh
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	-1461.18493469	Eh
Nuclear Repulsion	2162.62085310	Eh
Electronic Energy	-3623.80578779	Eh
One Electron Energy	-6304.77918604	Eh
Two Electron Energy	2680.97339825	Eh
Potential Energy	-2917.33397226	Eh
Kinetic Energy	1456.14903757	Eh
Virial Ratio	2.00345837
Dispersion correction	-0.020362798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61881	-3.38846	0.23034
y	9.91708	-9.97998	-0.06290
z	6.36853	-8.45146	-2.08293
μ [Debye]			5.32906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18493469	Eh
Final Single Point Energy	-1461.20529749
CPCM Dielectric	-0.03495746	Eh
Nuclear Repulsion	2162.6208531	Eh
Dispersion correction	-0.020362798	Eh

Report data

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