methiozolin_CONF106_octanol

Title:	methiozolin_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375034
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_CONF106_octanol
S	2.788961	-0.055462	-0.598572
F	-0.703417	-1.854347	1.128780
F	-3.010271	-0.499532	-2.711828
O	-0.587212	2.703372	1.565913
O	-2.229032	0.701711	0.766142
N	0.405830	1.822140	1.887579
C	-0.909193	2.616840	0.153651
C	0.246707	1.798422	-0.422753
C	-2.247183	1.900530	0.026238
C	0.881374	1.288560	0.830543
C	-1.002569	4.018849	-0.411634
C	1.933765	0.298518	0.861001
C	2.382986	-0.473656	1.908300
C	-2.859448	-0.404380	0.160124
C	-1.907735	-1.143649	-0.742519
C	3.421082	-1.352265	1.496018
C	1.858041	-0.428100	3.305035
C	3.742497	-1.235794	0.178143
C	-0.820341	-1.823756	-0.205899
C	-1.987578	-1.142590	-2.126844
C	0.132281	-2.466283	-0.966422
C	-1.064596	-1.771931	-2.941557
C	-0.001120	-2.431954	-2.347234
H	0.948641	2.417441	-0.990628
H	-0.083051	0.995342	-1.084480
H	-2.438420	1.728203	-1.039149
H	-3.052805	2.548846	0.394947
H	-1.248437	3.981540	-1.473798
H	-1.776099	4.603280	0.088657
H	-0.053149	4.544657	-0.308192
H	-3.760336	-0.108435	-0.383507
H	-3.190422	-1.061271	0.966452
H	3.906403	-2.049458	2.165496
H	2.222273	-1.279961	3.878100
H	2.172003	0.479163	3.823601
H	0.768150	-0.442001	3.330181
H	4.493661	-1.782523	-0.371867
H	0.960981	-2.975507	-0.492446
H	-1.177225	-1.743174	-4.017217
H	0.734515	-2.926489	-2.967064

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	1.728298
S1	C18	1.704612
F2	C19	1.340140
F3	C20	1.342248
O4	C7	1.451084
O4	N6	1.366079
O5	C9	1.408884
O5	C14	1.410007
N6	C10	1.276000
C7	C9	1.523007
C7	C11	1.514561
C7	C8	1.529102
C8	H24	1.094704
C8	C10	1.494494
C8	H25	1.091586
C9	H27	1.097856
C9	H26	1.096046
C10	C12	1.445212
C11	H30	1.090217
C11	H28	1.090887
C11	H29	1.090963
C12	C13	1.376549
C13	C17	1.492820
C13	C16	1.421117
C14	H31	1.093031
C14	H32	1.091428
C14	C15	1.505670
C15	C20	1.386626
C15	C19	1.390299
C16	C18	1.361495
C16	H33	1.081580
C17	H35	1.091150
C17	H36	1.090270
C17	H34	1.089374
C18	H37	1.079662
C19	C21	1.377942
C20	C22	1.382651
C21	C23	1.387666
C21	H38	1.081992
C22	H39	1.081923
C22	C23	1.385580
C23	H40	1.081625

Solvation input


CPCM Dielectric	-0.02933786Eh
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	-1461.19120793	Eh
Nuclear Repulsion	2246.64342653	Eh
Electronic Energy	-3707.83463446	Eh
One Electron Energy	-6471.85054066	Eh
Two Electron Energy	2764.01590620	Eh
Potential Energy	-2917.34116132	Eh
Kinetic Energy	1456.14995339	Eh
Virial Ratio	2.00346204
Dispersion correction	-0.024797569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.76116	-2.38485	0.37631
y	8.43376	-9.36614	-0.93238
z	2.91013	-5.28694	-2.37681
μ [Debye]			6.55969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19120793	Eh
Final Single Point Energy	-1461.2160055
CPCM Dielectric	-0.02933786	Eh
Nuclear Repulsion	2246.64342653	Eh
Dispersion correction	-0.024797569	Eh

Report data

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