methiozolin_CONF201_octanol

Title:	methiozolin_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374996
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_CONF201_octanol
S	3.353429	0.748208	-1.110698
F	-4.735062	-1.141312	0.162174
F	-0.422205	-2.374553	-1.170177
O	-0.130010	1.959134	2.079897
O	-1.131542	-0.390385	0.974525
N	1.180308	1.588607	2.062569
C	-0.698048	1.935528	0.743942
C	0.502903	1.625743	-0.155715
C	-1.750378	0.842914	0.712831
C	1.571136	1.387677	0.864145
C	-1.326131	3.286671	0.465859
C	2.923806	0.991937	0.545838
C	3.994286	0.762263	1.381739
C	-2.009403	-1.489732	0.953035
C	-2.554344	-1.772086	-0.423766
C	5.153159	0.390172	0.649149
C	3.972560	0.882077	2.869669
C	4.955782	0.340469	-0.696855
C	-3.885149	-1.590828	-0.772189
C	-1.721007	-2.200697	-1.449719
C	-4.383443	-1.842754	-2.036373
C	-2.159815	-2.464872	-2.730380
C	-3.506053	-2.284022	-3.013475
H	0.761739	2.466832	-0.804770
H	0.344130	0.757579	-0.798903
H	-2.231025	0.856895	-0.274668
H	-2.531059	1.056500	1.456940
H	-2.123965	3.511937	1.175207
H	-0.579865	4.079574	0.526522
H	-1.753488	3.307744	-0.537263
H	-2.830701	-1.347976	1.662510
H	-1.435499	-2.347681	1.306587
H	6.101750	0.166593	1.118048
H	4.948135	0.634928	3.286292
H	3.716755	1.892808	3.190403
H	3.235496	0.215337	3.318951
H	5.672436	0.086327	-1.463250
H	-5.433231	-1.691638	-2.249495
H	-1.466540	-2.805241	-3.487921
H	-3.874389	-2.488094	-4.009712

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	1.704421
S1	C12	1.728610
F2	C19	1.340690
F3	C20	1.339872
O4	C7	1.451895
O4	N6	1.361809
O5	C14	1.407006
O5	C9	1.404446
N6	C10	1.276456
C7	C8	1.532199
C7	C9	1.517291
C7	C11	1.515720
C8	C10	1.495965
C8	H24	1.093480
C8	H25	1.092066
C9	H27	1.099445
C9	H26	1.098349
C10	C12	1.444869
C11	H30	1.090565
C11	H28	1.091081
C11	H29	1.090545
C12	C13	1.377464
C13	C17	1.492904
C13	C16	1.420608
C14	H31	1.094523
C14	C15	1.507404
C14	H32	1.091073
C15	C20	1.389510
C15	C19	1.387550
C16	C18	1.361306
C16	H33	1.081517
C17	H35	1.090818
C17	H34	1.089222
C17	H36	1.090715
C18	H37	1.079603
C19	C21	1.382000
C20	C22	1.379287
C21	C23	1.385373
C21	H38	1.081810
C22	C23	1.387518
C22	H39	1.081827
C23	H40	1.081575

Solvation input


CPCM Dielectric	-0.02776738Eh
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	-1461.19551538	Eh
Nuclear Repulsion	2094.74079896	Eh
Electronic Energy	-3555.93631434	Eh
One Electron Energy	-6168.12253801	Eh
Two Electron Energy	2612.18622367	Eh
Potential Energy	-2917.34971436	Eh
Kinetic Energy	1456.15419898	Eh
Virial Ratio	2.00346208
Dispersion correction	-0.019278873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35177	-6.06280	-0.71102
y	11.16431	-11.43410	-0.26979
z	4.17213	-6.40208	-2.22996
μ [Debye]			5.98864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19551538	Eh
Final Single Point Energy	-1461.21479425
CPCM Dielectric	-0.02776738	Eh
Nuclear Repulsion	2094.74079896	Eh
Dispersion correction	-0.019278873	Eh

Report data

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