methiozolin_CONF192_octanol

Title:	methiozolin_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375004
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_CONF192_octanol
S	2.760309	0.531456	-0.889987
F	-2.700111	-2.419263	0.993814
F	-0.562672	-0.166741	-2.503397
O	-0.621467	2.675929	1.902907
O	-1.865894	0.849061	0.239154
N	0.323106	1.683031	1.959731
C	-0.907862	3.001880	0.518009
C	0.337574	2.498155	-0.206656
C	-2.144699	2.218040	0.094342
C	0.844449	1.518806	0.806594
C	-1.145245	4.491534	0.409697
C	1.779771	0.452188	0.530482
C	1.989952	-0.718575	1.223929
C	-2.580611	-0.047328	-0.578780
C	-1.695201	-1.245688	-0.766067
C	2.969490	-1.528793	0.587055
C	1.266981	-1.137799	2.461322
C	3.467787	-0.983908	-0.555813
C	-1.747343	-2.363737	0.052826
C	-0.668951	-1.236844	-1.702620
C	-0.864919	-3.422435	-0.048638
C	0.238005	-2.264328	-1.853966
C	0.129556	-3.361660	-1.012236
H	1.072859	3.293317	-0.368884
H	0.120190	2.051146	-1.176036
H	-2.377725	2.471061	-0.948545
H	-3.009516	2.516381	0.703000
H	-1.326622	4.770838	-0.628668
H	-2.011288	4.804309	0.994946
H	-0.276151	5.050272	0.758052
H	-2.817120	0.401694	-1.549397
H	-3.536506	-0.326873	-0.125091
H	3.276860	-2.493391	0.967616
H	1.384437	-2.208507	2.626492
H	1.644008	-0.622829	3.346440
H	0.200868	-0.917365	2.399753
H	4.214296	-1.398174	-1.216954
H	-0.953111	-4.272939	0.614024
H	1.014351	-2.205722	-2.604872
H	0.832713	-4.178060	-1.106975

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	1.705440
S1	C12	1.727851
F2	C19	1.340264
F3	C20	1.340768
O4	C7	1.451278
O4	N6	1.371603
O5	C9	1.404566
O5	C14	1.408314
N6	C10	1.276124
C7	C11	1.512333
C7	C9	1.524357
C7	C8	1.526430
C8	H25	1.089390
C8	C10	1.497572
C8	H24	1.095100
C9	H26	1.098150
C9	H27	1.098809
C10	C12	1.445247
C11	H28	1.090463
C11	H29	1.091043
C11	H30	1.090350
C12	C13	1.376855
C13	C16	1.421814
C13	C17	1.493177
C14	H32	1.094401
C14	C15	1.501697
C14	H31	1.095287
C15	C20	1.389388
C15	C19	1.386845
C16	C18	1.360642
C16	H33	1.081551
C17	H34	1.089721
C17	H35	1.091227
C17	H36	1.090403
C18	H37	1.079815
C19	C21	1.381958
C20	C22	1.378839
C21	H38	1.081784
C21	C23	1.386072
C22	C23	1.387230
C22	H39	1.081669
C23	H40	1.081626

Solvation input


CPCM Dielectric	-0.02830564Eh
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	-1461.19060603	Eh
Nuclear Repulsion	2257.86716717	Eh
Electronic Energy	-3719.05777320	Eh
One Electron Energy	-6494.84833619	Eh
Two Electron Energy	2775.79056300	Eh
Potential Energy	-2917.34595224	Eh
Kinetic Energy	1456.15534621	Eh
Virial Ratio	2.00345791
Dispersion correction	-0.025389601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35475	-0.18534	0.16940
y	8.54940	-9.09206	-0.54266
z	3.70459	-5.80405	-2.09946
μ [Debye]			5.52857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19060603	Eh
Final Single Point Energy	-1461.21599563
CPCM Dielectric	-0.02830564	Eh
Nuclear Repulsion	2257.86716717	Eh
Dispersion correction	-0.025389601	Eh

Report data

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