methiozolin_CONF255_octanol

Title:	methiozolin_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374979
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_CONF255_octanol
S	2.959410	0.667013	-1.077241
F	-3.962213	-2.275458	0.556707
F	-0.558803	-0.636732	-2.207244
O	-0.446421	2.356894	1.975153
O	-1.762984	0.730715	0.106862
N	0.634899	1.523860	1.982053
C	-0.731825	2.818821	0.629510
C	0.507074	2.394685	-0.162258
C	-1.989000	2.116072	0.145107
C	1.176192	1.492102	0.826417
C	-0.950041	4.317404	0.673138
C	2.343059	0.689813	0.537304
C	3.093843	-0.107673	1.372783
C	-2.751994	0.027207	-0.608558
C	-2.279286	-1.381978	-0.806239
C	4.168372	-0.722288	0.675878
C	2.839156	-0.318152	2.828506
C	4.220055	-0.395122	-0.644585
C	-2.884907	-2.479963	-0.213776
C	-1.171198	-1.661278	-1.597977
C	-2.443713	-3.778128	-0.388506
C	-0.683229	-2.934650	-1.803779
C	-1.333402	-3.994814	-1.188289
H	1.155465	3.241418	-0.406727
H	0.262072	1.895060	-1.100610
H	-2.237190	2.502446	-0.853685
H	-2.833665	2.362063	0.804791
H	-1.800561	4.580863	1.303676
H	-0.066709	4.827048	1.058920
H	-1.145261	4.700690	-0.328824
H	-2.930420	0.496339	-1.584878
H	-3.709524	0.045679	-0.078628
H	4.878228	-1.385653	1.150828
H	1.852511	-0.746103	3.007991
H	3.580737	-0.994041	3.252177
H	2.880511	0.618400	3.385980
H	4.935317	-0.726090	-1.382497
H	-2.958028	-4.599018	0.092951
H	0.182814	-3.093947	-2.432083
H	-0.969788	-5.002574	-1.336453

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	1.728341
S1	C18	1.704273
F2	C19	1.340170
F3	C20	1.340123
O4	N6	1.365008
O4	C7	1.451064
O5	C9	1.404194
O5	C14	1.408861
N6	C10	1.276519
C7	C9	1.519537
C7	C11	1.515016
C7	C8	1.530248
C8	H24	1.094136
C8	H25	1.090943
C8	C10	1.496614
C9	H27	1.099615
C9	H26	1.099304
C10	C12	1.445279
C11	H28	1.091042
C11	H30	1.090388
C11	H29	1.090339
C12	C13	1.377565
C13	C17	1.492748
C13	C16	1.420578
C14	H32	1.094546
C14	C15	1.499444
C14	H31	1.097780
C15	C20	1.390222
C15	C19	1.386853
C16	H33	1.081446
C16	C18	1.361371
C17	H36	1.090696
C17	H34	1.090333
C17	H35	1.089158
C18	H37	1.079654
C19	C21	1.382178
C20	C22	1.379110
C21	H38	1.081749
C21	C23	1.385423
C22	C23	1.387624
C22	H39	1.081745
C23	H40	1.081549

Solvation input


CPCM Dielectric	-0.02853613Eh
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	-1461.19475750	Eh
Nuclear Repulsion	2138.22353143	Eh
Electronic Energy	-3599.41828893	Eh
One Electron Energy	-6255.67768004	Eh
Two Electron Energy	2656.25939111	Eh
Potential Energy	-2917.34031500	Eh
Kinetic Energy	1456.14555750	Eh
Virial Ratio	2.00346751
Dispersion correction	-0.019544710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20183	-5.07956	0.12227
y	10.97750	-11.19538	-0.21788
z	5.74538	-7.60183	-1.85645
μ [Debye]			4.76127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1947575	Eh
Final Single Point Energy	-1461.21430221
CPCM Dielectric	-0.02853613	Eh
Nuclear Repulsion	2138.22353143	Eh
Dispersion correction	-0.019544710	Eh

Report data

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