methiozolin_CONF58_octanol

Title:	methiozolin_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374953
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_CONF58_octanol
S	3.686337	2.549284	-0.774370
F	-4.651131	0.234092	-1.247865
F	-1.605881	-3.315277	-1.152723
O	0.565716	0.138412	2.092822
O	-1.540963	0.333227	-0.828359
N	1.910948	0.287125	1.914387
C	-0.174060	0.827779	1.052912
C	0.900905	1.615747	0.300161
C	-0.790276	-0.272991	0.195071
C	2.144549	1.080648	0.942166
C	-1.220771	1.705563	1.709559
C	3.483222	1.434981	0.532479
C	4.698630	1.020128	1.031579
C	-2.025182	-0.569906	-1.796022
C	-3.081137	-1.497568	-1.251894
C	5.778608	1.622081	0.333076
C	4.894499	0.064179	2.161079
C	5.384619	2.464961	-0.660570
C	-4.367389	-1.047592	-0.981342
C	-2.836984	-2.827943	-0.941714
C	-5.364415	-1.848904	-0.465042
C	-3.793825	-3.677434	-0.420150
C	-5.063378	-3.174129	-0.186018
H	0.816676	2.695493	0.452745
H	0.880406	1.437973	-0.776981
H	-1.418388	-0.912174	0.829889
H	0.007773	-0.901556	-0.225347
H	-1.934648	1.113234	2.284549
H	-0.751808	2.424957	2.381564
H	-1.777752	2.267486	0.960595
H	-1.204207	-1.148818	-2.230589
H	-2.442016	0.036080	-2.601060
H	6.815657	1.426982	0.569912
H	4.430897	-0.902121	1.959708
H	5.955977	-0.103199	2.336299
H	4.456587	0.436870	3.087740
H	6.008030	3.038592	-1.329774
H	-6.352119	-1.446047	-0.284153
H	-3.547811	-4.707540	-0.199294
H	-5.828216	-3.821178	0.221449

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	1.704178
S1	C12	1.729388
F2	C19	1.339499
F3	C20	1.340759
O4	N6	1.365139
O4	C7	1.450486
O5	C9	1.406570
O5	C14	1.409429
N6	C10	1.276504
C7	C8	1.530711
C7	C9	1.525552
C7	C11	1.515683
C8	C10	1.498383
C8	H24	1.093722
C8	H25	1.091906
C9	H26	1.098214
C9	H27	1.099421
C10	C12	1.444106
C11	H29	1.090433
C11	H30	1.089464
C11	H28	1.091370
C12	C13	1.377832
C13	C17	1.492640
C13	C16	1.420073
C14	H32	1.090438
C14	H31	1.094526
C14	C15	1.507207
C15	C19	1.389288
C15	C20	1.387703
C16	H33	1.081492
C16	C18	1.361252
C17	H34	1.090510
C17	H35	1.088785
C17	H36	1.090581
C18	H37	1.079596
C19	C21	1.379394
C20	C22	1.381741
C21	C23	1.387335
C21	H38	1.081931
C22	C23	1.385604
C22	H39	1.081859
C23	H40	1.081517

Solvation input


CPCM Dielectric	-0.02379818Eh
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	-1461.19511385	Eh
Nuclear Repulsion	2032.17894714	Eh
Electronic Energy	-3493.37406099	Eh
One Electron Energy	-6042.45589767	Eh
Two Electron Energy	2549.08183667	Eh
Potential Energy	-2917.33644904	Eh
Kinetic Energy	1456.14133519	Eh
Virial Ratio	2.00347066
Dispersion correction	-0.018759578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65517	-9.99680	-0.34163
y	3.72093	-3.88574	-0.16481
z	9.13672	-10.05061	-0.91389
μ [Debye]			2.51505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19511385	Eh
Final Single Point Energy	-1461.21387343
CPCM Dielectric	-0.02379818	Eh
Nuclear Repulsion	2032.17894714	Eh
Dispersion correction	-0.018759578	Eh

Report data

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