methiozolin_CONF65_octanol

Title:	methiozolin_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374947
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_CONF65_octanol
S	3.603721	0.881031	-0.850932
F	-4.272144	-1.438930	0.756746
F	-1.566806	-1.146947	-3.052539
O	-0.179580	1.693647	2.117346
O	-2.055856	1.030865	-0.889033
N	1.121275	1.286067	2.178577
C	-0.589032	1.927874	0.745796
C	0.683256	1.676903	-0.068488
C	-1.674564	0.896827	0.458800
C	1.635896	1.265078	1.010880
C	-1.097124	3.352271	0.637215
C	3.010844	0.890930	0.773590
C	3.991744	0.525723	1.669289
C	-3.186163	0.272123	-1.251448
C	-2.950843	-1.214389	-1.167126
C	5.216696	0.242293	1.008649
C	3.821662	0.432266	3.149508
C	5.155237	0.390591	-0.343143
C	-3.490192	-2.013279	-0.168122
C	-2.125825	-1.869973	-2.073052
C	-3.262194	-3.372323	-0.070316
C	-1.860943	-3.223051	-2.025585
C	-2.440379	-3.971085	-1.011365
H	1.033139	2.573430	-0.586890
H	0.562639	0.895172	-0.822189
H	-2.528951	1.065102	1.128972
H	-1.282772	-0.108471	0.666592
H	-1.393788	3.580264	-0.386366
H	-1.962374	3.515809	1.281993
H	-0.318936	4.062211	0.921403
H	-3.425270	0.552998	-2.277908
H	-4.050630	0.550544	-0.640722
H	6.113474	-0.061219	1.531562
H	4.760443	0.150267	3.624492
H	3.497079	1.380112	3.580705
H	3.070440	-0.309756	3.424272
H	5.944323	0.238323	-1.064257
H	-3.715438	-3.945000	0.727860
H	-1.215657	-3.679881	-2.764051
H	-2.247270	-5.033671	-0.953859

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	1.729356
S1	C18	1.704577
F2	C19	1.340413
F3	C20	1.339651
O4	N6	1.364586
O4	C7	1.450401
O5	C14	1.408768
O5	C9	1.407126
N6	C10	1.276241
C7	C11	1.516197
C7	C8	1.531261
C7	C9	1.524403
C8	H24	1.093124
C8	H25	1.092574
C8	C10	1.497384
C9	H27	1.098773
C9	H26	1.098829
C10	C12	1.444568
C11	H30	1.091034
C11	H28	1.089820
C11	H29	1.091394
C12	C13	1.377613
C13	C17	1.492887
C13	C16	1.420312
C14	H31	1.090726
C14	H32	1.094444
C14	C15	1.507383
C15	C20	1.389657
C15	C19	1.388212
C16	H33	1.081558
C16	C18	1.361290
C17	H36	1.091067
C17	H34	1.089240
C17	H35	1.090732
C18	H37	1.079744
C19	C21	1.381503
C20	C22	1.379578
C21	H38	1.081884
C21	C23	1.385449
C22	H39	1.081859
C22	C23	1.387063
C23	H40	1.081521

Solvation input


CPCM Dielectric	-0.02341647Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.19461219	Eh
Nuclear Repulsion	2067.53112763	Eh
Electronic Energy	-3528.72573982	Eh
One Electron Energy	-6113.17489775	Eh
Two Electron Energy	2584.44915793	Eh
Potential Energy	-2917.33371516	Eh
Kinetic Energy	1456.13910296	Eh
Virial Ratio	2.00347186
Dispersion correction	-0.018962251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.04907	-7.85552	0.19355
y	7.48112	-8.50465	-1.02353
z	9.03144	-10.02135	-0.98991
μ [Debye]			3.65260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19461219	Eh
Final Single Point Energy	-1461.21357444
CPCM Dielectric	-0.02341647	Eh
Nuclear Repulsion	2067.53112763	Eh
Dispersion correction	-0.018962251	Eh

Report data

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