methiozolin_CONF91_octanol

Title:	methiozolin_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374933
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_CONF91_octanol
S	2.654625	-0.012736	-0.642381
F	-1.224163	-2.031322	1.235497
F	-2.031120	-0.213220	-3.001684
O	-0.703393	2.642814	1.679786
O	-2.330637	0.761902	0.551608
N	0.238778	1.687852	1.939086
C	-0.962912	2.726283	0.254261
C	0.207156	1.959545	-0.359903
C	-2.303354	2.052424	-0.012737
C	0.748893	1.264642	0.848744
C	-1.016984	4.185802	-0.144274
C	1.750065	0.224170	0.809827
C	2.110122	-0.683021	1.781210
C	-2.820165	-0.289370	-0.251191
C	-1.698135	-1.093660	-0.853891
C	3.122093	-1.564828	1.316197
C	1.522106	-0.766952	3.150720
C	3.509739	-1.322166	0.033661
C	-0.922182	-1.937142	-0.067834
C	-1.333555	-1.024328	-2.190659
C	0.130842	-2.683043	-0.553266
C	-0.284992	-1.741783	-2.733123
C	0.445514	-2.573639	-1.899125
H	0.960371	2.625953	-0.792341
H	-0.099918	1.266838	-1.144080
H	-2.469020	2.033424	-1.095778
H	-3.107365	2.657870	0.424341
H	-1.215993	4.279402	-1.212406
H	-1.805674	4.718906	0.388792
H	-0.068027	4.681220	0.060281
H	-3.489605	0.077037	-1.032181
H	-3.426957	-0.933510	0.387730
H	3.539603	-2.357965	1.921808
H	0.437133	-0.668727	3.136623
H	1.772745	-1.719225	3.616332
H	1.899773	0.025606	3.799034
H	4.258560	-1.844147	-0.543055
H	0.694680	-3.328455	0.106770
H	-0.042319	-1.644807	-3.783008
H	1.274389	-3.140092	-2.301377

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	1.727212
S1	C18	1.703778
F2	C19	1.341169
F3	C20	1.342481
O4	C7	1.451358
O4	N6	1.366336
O5	C14	1.410424
O5	C9	1.408786
N6	C10	1.275998
C7	C11	1.513919
C7	C9	1.523863
C7	C8	1.527790
C8	C10	1.495726
C8	H24	1.094731
C8	H25	1.090445
C9	H26	1.095803
C9	H27	1.097286
C10	C12	1.444452
C11	H30	1.089863
C11	H28	1.090537
C11	H29	1.091050
C12	C13	1.377034
C13	C17	1.492771
C13	C16	1.420530
C14	H32	1.091482
C14	C15	1.506347
C14	H31	1.091948
C15	C20	1.387326
C15	C19	1.389766
C16	C18	1.361636
C16	H33	1.081733
C17	H36	1.091371
C17	H34	1.089501
C17	H35	1.089237
C18	H37	1.079721
C19	C21	1.378721
C20	C22	1.381482
C21	C23	1.386479
C21	H38	1.081720
C22	H39	1.081921
C22	C23	1.386065
C23	H40	1.081531

Solvation input


CPCM Dielectric	-0.02934859Eh
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	-1461.18992228	Eh
Nuclear Repulsion	2270.73877874	Eh
Electronic Energy	-3731.92870102	Eh
One Electron Energy	-6520.10034342	Eh
Two Electron Energy	2788.17164240	Eh
Potential Energy	-2917.34648644	Eh
Kinetic Energy	1456.15656416	Eh
Virial Ratio	2.00345661
Dispersion correction	-0.026032327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91054	-1.35215	0.55838
y	8.34403	-9.09892	-0.75489
z	3.50810	-5.84567	-2.33758
μ [Debye]			6.40307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18992228	Eh
Final Single Point Energy	-1461.21595461
CPCM Dielectric	-0.02934859	Eh
Nuclear Repulsion	2270.73877874	Eh
Dispersion correction	-0.026032327	Eh

Report data

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