methiozolin_CONF260_octanol

Title:	methiozolin_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374974
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_CONF260_octanol
S	3.712033	0.583606	2.091036
F	-4.458481	-1.528266	0.592327
F	-0.909955	-1.226453	-2.442375
O	-0.269398	2.238191	1.791352
O	-2.114428	1.039839	-1.061123
N	0.965035	1.666051	1.918010
C	-0.687823	2.232100	0.405972
C	0.580612	1.845478	-0.359721
C	-1.758804	1.150389	0.294507
C	1.468180	1.429774	0.769429
C	-1.216100	3.608277	0.056573
C	2.788375	0.853128	0.652454
C	3.476483	0.457757	-0.472227
C	-3.121110	0.094959	-1.326087
C	-2.723804	-1.314345	-0.968289
C	4.758261	-0.063357	-0.138360
C	2.993457	0.524989	-1.888386
C	5.017450	-0.055296	1.196127
C	-3.406009	-2.077519	-0.032381
C	-1.621494	-1.928296	-1.549949
C	-3.059326	-3.374779	0.293603
C	-1.223832	-3.216448	-1.259313
C	-1.961527	-3.940044	-0.333556
H	1.018763	2.685833	-0.904908
H	0.410921	1.047266	-1.080566
H	-2.628066	1.418330	0.911424
H	-1.359040	0.203040	0.682764
H	-1.530572	3.645543	-0.986255
H	-2.075398	3.874404	0.674366
H	-0.443971	4.365851	0.196503
H	-3.324068	0.159705	-2.396739
H	-4.049281	0.364207	-0.813031
H	5.456567	-0.429104	-0.878753
H	2.134436	-0.125384	-2.059475
H	2.704261	1.534110	-2.181332
H	3.781043	0.204375	-2.569063
H	5.912291	-0.394363	1.696600
H	-3.635125	-3.926261	1.024402
H	-0.360361	-3.645394	-1.749118
H	-1.672098	-4.954381	-0.094825

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	1.730695
S1	C18	1.706802
F2	C19	1.341505
F3	C20	1.339886
O4	C7	1.447202
O4	N6	1.366459
O5	C14	1.405849
O5	C9	1.405853
N6	C10	1.276017
C7	C8	1.531238
C7	C11	1.514932
C7	C9	1.526278
C8	H24	1.093344
C8	H25	1.088832
C8	C10	1.495181
C9	H27	1.099102
C9	H26	1.099088
C10	C12	1.445378
C11	H29	1.091277
C11	H28	1.089849
C11	H30	1.090725
C12	C13	1.376488
C13	C16	1.423370
C13	C17	1.497779
C14	H32	1.094177
C14	H31	1.091641
C14	C15	1.507319
C15	C20	1.389371
C15	C19	1.386997
C16	H33	1.081473
C16	C18	1.359448
C17	H36	1.089223
C17	H34	1.090951
C17	H35	1.089852
C18	H37	1.079898
C19	C21	1.381788
C20	C22	1.379108
C21	H38	1.081547
C21	C23	1.384924
C22	C23	1.387376
C22	H39	1.081428
C23	H40	1.081500

Solvation input


CPCM Dielectric	-0.02597885Eh
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	-1461.19352076	Eh
Nuclear Repulsion	2102.33905659	Eh
Electronic Energy	-3563.53257735	Eh
One Electron Energy	-6182.57635657	Eh
Two Electron Energy	2619.04377922	Eh
Potential Energy	-2917.34794147	Eh
Kinetic Energy	1456.15442071	Eh
Virial Ratio	2.00346055
Dispersion correction	-0.019957334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.30726	-5.16906	0.13819
y	8.12644	-9.41505	-1.28861
z	-8.36355	6.45527	-1.90828
μ [Debye]			5.86332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19352076	Eh
Final Single Point Energy	-1461.21347809
CPCM Dielectric	-0.02597885	Eh
Nuclear Repulsion	2102.33905659	Eh
Dispersion correction	-0.019957334	Eh

Report data

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