methiozolin_CONF256_octanol

Title:	methiozolin_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374978
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_CONF256_octanol
S	2.977882	0.670109	-1.074152
F	-3.987240	-2.266335	0.555494
F	-0.578607	-0.653132	-2.216464
O	-0.444098	2.339449	1.971617
O	-1.765744	0.723380	0.100544
N	0.641807	1.512703	1.979956
C	-0.725951	2.806626	0.626937
C	0.512548	2.381724	-0.165275
C	-1.985465	2.109631	0.140733
C	1.187688	1.487066	0.826370
C	-0.938898	4.305997	0.673409
C	2.362993	0.696069	0.541087
C	3.123512	-0.087819	1.380600
C	-2.761964	0.026756	-0.611738
C	-2.301272	-1.385946	-0.811865
C	4.204249	-0.694486	0.686339
C	2.873014	-0.291736	2.838025
C	4.250754	-0.375320	-0.636238
C	-2.914490	-2.479471	-0.218948
C	-1.197233	-1.673422	-1.606213
C	-2.484140	-3.781029	-0.395600
C	-0.719621	-2.950452	-1.813546
C	-1.376960	-4.005863	-1.197452
H	1.156995	3.229044	-0.417394
H	0.267090	1.874345	-1.099505
H	-2.230869	2.498398	-0.857713
H	-2.829674	2.358659	0.799807
H	-0.053378	4.812172	1.058626
H	-1.134065	4.691415	-0.327811
H	-1.787864	4.571427	1.305200
H	-2.940287	0.497400	-1.587194
H	-3.717493	0.052085	-0.078464
H	4.922177	-1.346650	1.164684
H	1.893263	-0.733727	3.021621
H	3.625249	-0.952921	3.266062
H	2.900077	0.649469	3.388613
H	4.968786	-0.702743	-1.373045
H	-3.004098	-4.598219	0.086131
H	0.143402	-3.116202	-2.444337
H	-1.022289	-5.016464	-1.348009

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	1.728514
S1	C18	1.704375
F2	C19	1.340142
F3	C20	1.340185
O4	N6	1.364833
O4	C7	1.451158
O5	C9	1.404131
O5	C14	1.408930
N6	C10	1.276481
C7	C9	1.519399
C7	C11	1.515130
C7	C8	1.530366
C8	H24	1.093996
C8	H25	1.091086
C8	C10	1.496525
C9	H27	1.099583
C9	H26	1.099208
C10	C12	1.445131
C11	H30	1.091034
C11	H29	1.090449
C11	H28	1.090299
C12	C13	1.377553
C13	C17	1.492789
C13	C16	1.420576
C14	H32	1.094559
C14	C15	1.499338
C14	H31	1.097643
C15	C20	1.390156
C15	C19	1.386861
C16	H33	1.081458
C16	C18	1.361337
C17	H36	1.090755
C17	H34	1.090402
C17	H35	1.089146
C18	H37	1.079658
C19	C21	1.382194
C20	C22	1.379096
C21	H38	1.081767
C21	C23	1.385411
C22	C23	1.387645
C22	H39	1.081748
C23	H40	1.081561

Solvation input


CPCM Dielectric	-0.02856923Eh
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	-1461.19485408	Eh
Nuclear Repulsion	2134.89687699	Eh
Electronic Energy	-3596.09173106	Eh
One Electron Energy	-6249.01936299	Eh
Two Electron Energy	2652.92763193	Eh
Potential Energy	-2917.34057783	Eh
Kinetic Energy	1456.14572376	Eh
Virial Ratio	2.00346746
Dispersion correction	-0.019449356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.33233	-5.20676	0.12557
y	11.04555	-11.25061	-0.20506
z	5.77972	-7.62975	-1.85003
μ [Debye]			4.74197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19485408	Eh
Final Single Point Energy	-1461.21430343
CPCM Dielectric	-0.02856923	Eh
Nuclear Repulsion	2134.89687699	Eh
Dispersion correction	-0.019449356	Eh

Report data

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