methiozolin_CONF61_octanol

Title:	methiozolin_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374950
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_CONF61_octanol
S	3.474837	2.978073	-0.029900
F	-3.981060	0.906464	-0.548538
F	-2.736325	-3.336425	-2.083841
O	1.021032	-1.013907	1.317602
O	-1.250603	0.083207	-1.259227
N	2.291693	-0.518080	1.338270
C	0.108548	-0.085276	0.678185
C	0.989769	1.116970	0.324708
C	-0.422595	-0.809149	-0.553599
C	2.324771	0.642698	0.808752
C	-0.993802	0.254861	1.663019
C	3.542131	1.413786	0.702439
C	4.821043	1.103285	1.108975
C	-2.179957	-0.528408	-2.123080
C	-3.301440	-1.180730	-1.357451
C	5.728144	2.155666	0.813424
C	5.233269	-0.165421	1.778777
C	5.144934	3.224018	0.203839
C	-4.150244	-0.422897	-0.558947
C	-3.524664	-2.549454	-1.336689
C	-5.154792	-0.963416	0.215510
C	-4.517492	-3.147343	-0.583284
C	-5.329225	-2.340038	0.196863
H	0.679286	2.029336	0.840731
H	1.004046	1.340262	-0.744665
H	-0.969156	-1.703610	-0.228431
H	0.411953	-1.145304	-1.184492
H	-1.695194	0.965966	1.228436
H	-1.554142	-0.635036	1.955548
H	-0.579305	0.710635	2.563416
H	-1.693825	-1.251428	-2.784548
H	-2.573424	0.263255	-2.762939
H	6.782203	2.111057	1.050967
H	4.720996	-0.304023	2.732060
H	5.001723	-1.039613	1.169151
H	6.305231	-0.163889	1.971642
H	5.614592	4.140726	-0.119950
H	-5.785932	-0.323972	0.818250
H	-4.646257	-4.221211	-0.603244
H	-6.108880	-2.787224	0.798424

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	1.704214
S1	C12	1.728538
F2	C19	1.340124
F3	C20	1.341282
O4	N6	1.364130
O4	C7	1.450461
O5	C9	1.407056
O5	C14	1.408550
N6	C10	1.276279
C7	C9	1.524269
C7	C8	1.531957
C7	C11	1.516828
C8	H24	1.093202
C8	H25	1.092530
C8	C10	1.497152
C9	H27	1.098861
C9	H26	1.097508
C10	C12	1.444938
C11	H29	1.091545
C11	H30	1.090987
C11	H28	1.089258
C12	C13	1.377425
C13	C16	1.420454
C13	C17	1.492709
C14	H32	1.091314
C14	C15	1.506465
C14	H31	1.093902
C15	C20	1.386963
C15	C19	1.390103
C16	H33	1.081414
C16	C18	1.361288
C17	H36	1.089175
C17	H34	1.091047
C17	H35	1.090628
C18	H37	1.079709
C19	C21	1.378790
C20	C22	1.382316
C21	C23	1.387755
C21	H38	1.081907
C22	C23	1.385381
C22	H39	1.081745
C23	H40	1.081533

Solvation input


CPCM Dielectric	-0.02337652Eh
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	-1461.19357140	Eh
Nuclear Repulsion	2041.46092686	Eh
Electronic Energy	-3502.65449826	Eh
One Electron Energy	-6061.00750492	Eh
Two Electron Energy	2558.35300666	Eh
Potential Energy	-2917.33733633	Eh
Kinetic Energy	1456.14376493	Eh
Virial Ratio	2.00346793
Dispersion correction	-0.019534409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86934	-11.62833	-0.75899
y	0.35351	0.05095	0.40446
z	8.76498	-9.07725	-0.31227
μ [Debye]			2.32566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1935714	Eh
Final Single Point Energy	-1461.21310581
CPCM Dielectric	-0.02337652	Eh
Nuclear Repulsion	2041.46092686	Eh
Dispersion correction	-0.019534409	Eh

Report data

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