methiozolin_CONF40_octanol

Title:	methiozolin_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374964
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_CONF40_octanol
S	3.110385	0.596538	-0.979110
F	-1.035856	-0.448782	-2.665921
F	-4.166985	-2.031325	0.429253
O	-0.305475	1.907756	2.241727
O	-2.328499	1.196541	-0.656196
N	0.929852	1.320341	2.218027
C	-0.794687	2.120445	0.894756
C	0.437060	1.879668	0.020921
C	-1.863664	1.055141	0.663581
C	1.373945	1.278034	1.021793
C	-1.347205	3.527643	0.800929
C	2.666636	0.725166	0.687474
C	3.665203	0.254074	1.511047
C	-3.242263	0.210706	-1.071656
C	-2.631160	-1.166506	-1.113703
C	4.780322	-0.207597	0.761626
C	3.614943	0.222023	3.002713
C	4.621765	-0.084608	-0.584850
C	-1.517135	-1.436639	-1.899125
C	-3.092288	-2.227242	-0.348197
C	-0.884322	-2.661605	-1.932611
C	-2.504307	-3.477951	-0.345248
C	-1.391002	-3.684571	-1.143689
H	0.853722	2.804677	-0.388483
H	0.237093	1.216630	-0.822095
H	-2.682000	1.181207	1.386288
H	-1.425239	0.061661	0.832861
H	-2.188782	3.671582	1.480909
H	-0.577868	4.261338	1.045185
H	-1.694838	3.738083	-0.210259
H	-3.572127	0.503828	-2.070030
H	-4.131962	0.209941	-0.434538
H	5.671144	-0.616391	1.218590
H	2.828018	-0.440271	3.366574
H	4.562724	-0.129298	3.408557
H	3.413540	1.208524	3.421908
H	5.317351	-0.360830	-1.362950
H	-0.017434	-2.812217	-2.562112
H	-2.907066	-4.268890	0.273309
H	-0.910831	-4.653621	-1.152526

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	1.729439
S1	C18	1.704016
F2	C19	1.339950
F3	C20	1.340815
O4	C7	1.448757
O4	N6	1.368083
O5	C14	1.406927
O5	C9	1.406370
N6	C10	1.276708
C7	C8	1.529301
C7	C9	1.526770
C7	C11	1.514690
C8	C10	1.497151
C8	H24	1.094011
C8	H25	1.091001
C9	H27	1.099034
C9	H26	1.099032
C10	C12	1.445158
C11	H30	1.089787
C11	H28	1.091487
C11	H29	1.090802
C12	C13	1.377438
C13	C17	1.492857
C13	C16	1.420656
C14	H31	1.091550
C14	H32	1.094296
C14	C15	1.507292
C15	C20	1.387011
C15	C19	1.389572
C16	H33	1.081431
C16	C18	1.361346
C17	H34	1.090999
C17	H35	1.089231
C17	H36	1.090629
C18	H37	1.079619
C19	C21	1.379172
C20	C22	1.382029
C21	C23	1.387653
C21	H38	1.081874
C22	H39	1.081856
C22	C23	1.385514
C23	H40	1.081527

Solvation input


CPCM Dielectric	-0.02324525Eh
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	-1461.19411012	Eh
Nuclear Repulsion	2117.77275965	Eh
Electronic Energy	-3578.96686978	Eh
One Electron Energy	-6213.61058891	Eh
Two Electron Energy	2634.64371913	Eh
Potential Energy	-2917.33367940	Eh
Kinetic Energy	1456.13956928	Eh
Virial Ratio	2.00347119
Dispersion correction	-0.019986737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41431	-6.95700	0.45731
y	7.49558	-8.58750	-1.09193
z	9.05954	-10.17032	-1.11078
μ [Debye]			4.12623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19411012	Eh
Final Single Point Energy	-1461.21409686
CPCM Dielectric	-0.02324525	Eh
Nuclear Repulsion	2117.77275965	Eh
Dispersion correction	-0.019986737	Eh

Report data

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