methiozolin_CONF252_octanol

Title:	methiozolin_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374980
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_CONF252_octanol
S	3.471600	0.362304	2.257662
F	-0.639246	-1.017875	-2.469443
F	-4.428440	-1.655010	0.203410
O	-0.416340	2.216097	1.849358
O	-2.097496	1.117849	-1.143586
N	0.787268	1.585447	2.009508
C	-0.767358	2.269580	0.446461
C	0.541801	1.926970	-0.267328
C	-1.818255	1.181563	0.233344
C	1.345599	1.399629	0.877063
C	-1.294388	3.653555	0.131499
C	2.646735	0.775232	0.793149
C	3.384908	0.433569	-0.316948
C	-3.021784	0.124789	-1.515534
C	-2.564096	-1.266913	-1.161251
C	4.623021	-0.166515	0.049055
C	2.993006	0.623388	-1.749720
C	4.801128	-0.267954	1.392722
C	-1.365406	-1.781657	-1.640066
C	-3.269037	-2.098064	-0.302944
C	-0.883339	-3.030165	-1.307261
C	-2.839209	-3.359373	0.062189
C	-1.636457	-3.818577	-0.449070
H	1.028292	2.803463	-0.705105
H	0.408202	1.201643	-1.067316
H	-2.723441	1.415394	0.811280
H	-1.428175	0.225101	0.607659
H	-0.543698	4.413790	0.350515
H	-1.549296	3.735101	-0.924955
H	-2.192071	3.879658	0.709481
H	-3.144574	0.213814	-2.596543
H	-4.001947	0.320559	-1.070132
H	5.349474	-0.507038	-0.676103
H	3.815877	0.338115	-2.403941
H	2.135420	0.007408	-2.023974
H	2.740763	1.658301	-1.979223
H	5.650324	-0.681571	1.916180
H	0.057953	-3.378911	-1.710746
H	-3.432687	-3.964600	0.734489
H	-1.279226	-4.801896	-0.174895

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	1.706749
S1	C12	1.730812
F2	C19	1.341096
F3	C20	1.340487
O4	N6	1.368225
O4	C7	1.447133
O5	C9	1.406404
O5	C14	1.406706
N6	C10	1.276203
C7	C9	1.527607
C7	C11	1.514050
C7	C8	1.529959
C8	H24	1.093875
C8	H25	1.088085
C8	C10	1.494594
C9	H27	1.098678
C9	H26	1.099113
C10	C12	1.445638
C11	H29	1.089827
C11	H30	1.091339
C11	H28	1.090624
C12	C13	1.376208
C13	C17	1.497483
C13	C16	1.423721
C14	H31	1.091597
C14	C15	1.507259
C14	H32	1.094271
C15	C20	1.387244
C15	C19	1.389634
C16	C18	1.359210
C16	H33	1.081455
C17	H36	1.089653
C17	H34	1.089267
C17	H35	1.090917
C18	H37	1.079917
C19	C21	1.379101
C20	C22	1.381656
C21	C23	1.387542
C21	H38	1.081875
C22	H39	1.081898
C22	C23	1.385232
C23	H40	1.081528

Solvation input


CPCM Dielectric	-0.02571122Eh
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	-1461.19317197	Eh
Nuclear Repulsion	2119.49204413	Eh
Electronic Energy	-3580.68521610	Eh
One Electron Energy	-6216.86794515	Eh
Two Electron Energy	2636.18272905	Eh
Potential Energy	-2917.34225016	Eh
Kinetic Energy	1456.14907819	Eh
Virial Ratio	2.00346400
Dispersion correction	-0.020431313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51256	-5.18494	0.32762
y	8.87401	-10.05930	-1.18529
z	-7.58942	5.68534	-1.90407
μ [Debye]			5.76139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19317197	Eh
Final Single Point Energy	-1461.21360329
CPCM Dielectric	-0.02571122	Eh
Nuclear Repulsion	2119.49204413	Eh
Dispersion correction	-0.020431313	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License