methiozolin_CONF178_octanol

Title:	methiozolin_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375014
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_CONF178_octanol
S	2.842476	1.188985	-0.856438
F	-0.251524	-0.217256	-2.343446
F	-3.000239	-2.604475	0.594976
O	-0.771548	2.259950	2.246966
O	-1.804606	0.679381	0.219753
N	0.286584	1.396518	2.108006
C	-1.114377	2.825241	0.956683
C	0.170787	2.635151	0.155456
C	-2.251738	2.001909	0.362965
C	0.806727	1.536036	0.951273
C	-1.537246	4.264103	1.151934
C	1.857908	0.671131	0.468029
C	2.187486	-0.602383	0.872845
C	-2.515137	-0.121551	-0.693720
C	-1.687211	-1.357689	-0.887928
C	3.255304	-1.133508	0.098330
C	1.500705	-1.373680	1.951397
C	3.706225	-0.282688	-0.862584
C	-0.539807	-1.340046	-1.671694
C	-1.924449	-2.538858	-0.200815
C	0.313502	-2.416261	-1.798865
C	-1.107317	-3.649197	-0.290578
C	0.017693	-3.575330	-1.096659
H	0.803875	3.528598	0.167952
H	-0.006365	2.370732	-0.887085
H	-2.528075	2.438230	-0.606452
H	-3.138250	2.055330	1.010412
H	-1.780848	4.718256	0.191127
H	-2.420698	4.339285	1.787972
H	-0.737407	4.849977	1.604869
H	-2.658172	0.399074	-1.647577
H	-3.514455	-0.369127	-0.321482
H	3.661488	-2.124202	0.250994
H	1.717838	-2.437270	1.859140
H	1.825140	-1.056822	2.944228
H	0.419067	-1.240635	1.917739
H	4.501255	-0.446530	-1.574644
H	1.191275	-2.345394	-2.427265
H	-1.344464	-4.547700	0.263404
H	0.672870	-4.431818	-1.179593

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	1.706435
S1	C12	1.729670
F2	C19	1.339782
F3	C20	1.339744
O4	C7	1.449799
O4	N6	1.372759
O5	C9	1.403395
O5	C14	1.407402
N6	C10	1.275949
C7	C9	1.524456
C7	C11	1.512371
C7	C8	1.526350
C8	H25	1.090042
C8	H24	1.095082
C8	C10	1.498599
C9	H27	1.099065
C9	H26	1.098411
C10	C12	1.444495
C11	H29	1.091185
C11	H30	1.090019
C11	H28	1.090297
C12	C13	1.376349
C13	C16	1.422042
C13	C17	1.493265
C14	H32	1.094756
C14	C15	1.500405
C14	H31	1.096062
C15	C19	1.389653
C15	C20	1.386927
C16	H33	1.081557
C16	C18	1.360360
C17	H35	1.091499
C17	H34	1.089441
C17	H36	1.090309
C18	H37	1.079790
C19	C21	1.379329
C20	C22	1.381526
C21	C23	1.387097
C21	H38	1.081848
C22	H39	1.081870
C22	C23	1.385955
C23	H40	1.081530

Solvation input


CPCM Dielectric	-0.02844463Eh
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	-1461.19152887	Eh
Nuclear Repulsion	2235.94189246	Eh
Electronic Energy	-3697.13342133	Eh
One Electron Energy	-6451.08070705	Eh
Two Electron Energy	2753.94728572	Eh
Potential Energy	-2917.34671184	Eh
Kinetic Energy	1456.15518297	Eh
Virial Ratio	2.00345866
Dispersion correction	-0.024394241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33885	0.38956	0.05070
y	7.84065	-8.05696	-0.21631
z	4.61841	-6.64051	-2.02210
μ [Debye]			5.17070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19152887	Eh
Final Single Point Energy	-1461.21592311
CPCM Dielectric	-0.02844463	Eh
Nuclear Repulsion	2235.94189246	Eh
Dispersion correction	-0.024394241	Eh

Report data

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