methiozolin_CONF50_octanol

Title:	methiozolin_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374960
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_CONF50_octanol
S	3.369317	0.670015	-0.992577
F	-4.644014	-1.669854	0.337129
F	-0.996622	-0.874926	-2.499308
O	-0.178047	1.863479	2.127956
O	-2.160126	1.146106	-0.798259
N	1.089872	1.353548	2.143539
C	-0.639274	2.065185	0.767842
C	0.599252	1.779416	-0.085251
C	-1.740077	1.032089	0.539417
C	1.555121	1.287500	0.956800
C	-1.143829	3.489051	0.640186
C	2.883241	0.800389	0.662429
C	3.887205	0.393784	1.513699
C	-3.202389	0.277951	-1.170688
C	-2.832703	-1.182266	-1.074946
C	5.040492	-0.019164	0.794421
C	3.811566	0.380081	3.004719
C	4.905691	0.076989	-0.556730
C	-3.552931	-2.095398	-0.316663
C	-1.722850	-1.700838	-1.732888
C	-3.213107	-3.429695	-0.200859
C	-1.330096	-3.020287	-1.645245
C	-2.088632	-3.884263	-0.869266
H	0.987029	2.675192	-0.578170
H	0.418907	1.036100	-0.864020
H	-2.573923	1.212697	1.232281
H	-1.345230	0.029394	0.753728
H	-1.986255	3.674725	1.308411
H	-0.352753	4.200990	0.879235
H	-1.473115	3.691486	-0.378504
H	-3.450553	0.530526	-2.203441
H	-4.098395	0.473833	-0.573833
H	5.940770	-0.374853	1.276654
H	4.760290	0.055024	3.429609
H	3.584041	1.367601	3.407804
H	3.033819	-0.294179	3.365806
H	5.631630	-0.173545	-1.315506
H	-3.816801	-4.094119	0.403055
H	-0.451611	-3.363861	-2.175103
H	-1.800785	-4.923470	-0.787762

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	1.729830
S1	C18	1.703551
F2	C19	1.341266
F3	C20	1.340499
O4	C7	1.450285
O4	N6	1.366708
O5	C14	1.406666
O5	C9	1.406705
N6	C10	1.276389
C7	C8	1.530810
C7	C9	1.526837
C7	C11	1.516003
C8	H24	1.093506
C8	H25	1.091570
C8	C10	1.497176
C9	H27	1.098740
C9	H26	1.099081
C10	C12	1.444934
C11	H30	1.089559
C11	H28	1.091183
C11	H29	1.090781
C12	C13	1.377655
C13	C17	1.493000
C13	C16	1.420548
C14	H31	1.091768
C14	H32	1.094273
C14	C15	1.509327
C15	C20	1.390532
C15	C19	1.388356
C16	H33	1.081464
C16	C18	1.361259
C17	H36	1.090826
C17	H34	1.089161
C17	H35	1.090615
C18	H37	1.079581
C19	C21	1.381752
C20	C22	1.379450
C21	H38	1.081951
C21	C23	1.384862
C22	C23	1.387074
C22	H39	1.081910
C23	H40	1.081411

Solvation input


CPCM Dielectric	-0.02330536Eh
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	-1461.19375396	Eh
Nuclear Repulsion	2090.64040129	Eh
Electronic Energy	-3551.83415525	Eh
One Electron Energy	-6159.38742729	Eh
Two Electron Energy	2607.55327204	Eh
Potential Energy	-2917.31924559	Eh
Kinetic Energy	1456.12549163	Eh
Virial Ratio	2.00348065
Dispersion correction	-0.019406246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07336	-7.80139	0.27197
y	7.71917	-8.80130	-1.08213
z	8.78423	-9.80566	-1.02144
μ [Debye]			3.84502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19375396	Eh
Final Single Point Energy	-1461.21316021
CPCM Dielectric	-0.02330536	Eh
Nuclear Repulsion	2090.64040129	Eh
Dispersion correction	-0.019406246	Eh

Report data

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