methiozolin_CONF181_octanol

Title:	methiozolin_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375010
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_CONF181_octanol
S	3.646343	1.168508	-1.005813
F	-4.637337	-1.168940	0.526725
F	-0.831476	-2.558668	-1.810574
O	-0.063445	1.527866	2.146725
O	-0.965148	-0.615429	0.582925
N	1.277644	1.298786	2.136157
C	-0.573188	1.723830	0.800592
C	0.673411	1.600587	-0.083878
C	-1.602387	0.637219	0.548891
C	1.727033	1.325091	0.941812
C	-1.215321	3.095868	0.729595
C	3.126168	1.121872	0.641295
C	4.181434	0.888328	1.495673
C	-1.843736	-1.712326	0.660322
C	-2.692436	-1.870345	-0.574798
C	5.403638	0.754266	0.784435
C	4.086237	0.786450	2.982169
C	5.268012	0.883507	-0.563843
C	-4.048327	-1.577131	-0.606271
C	-2.140807	-2.275623	-1.783833
C	-4.826226	-1.684638	-1.743279
C	-2.867232	-2.407371	-2.949091
C	-4.220963	-2.104461	-2.916956
H	0.881589	2.524421	-0.629898
H	0.604343	0.797953	-0.821834
H	-2.082175	0.820930	-0.421697
H	-2.387476	0.701886	1.315371
H	-0.488903	3.873881	0.967588
H	-1.592658	3.289461	-0.275157
H	-2.051419	3.185218	1.425164
H	-2.481522	-1.636136	1.546319
H	-1.219199	-2.595596	0.799613
H	6.352193	0.568619	1.269804
H	3.415368	-0.016433	3.290668
H	5.066527	0.590811	3.415130
H	3.698859	1.704337	3.426813
H	6.039368	0.822511	-1.316838
H	-5.880163	-1.442743	-1.709669
H	-2.386295	-2.736305	-3.860701
H	-4.810668	-2.196680	-3.818922

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	1.727924
S1	C18	1.704809
F2	C19	1.340609
F3	C20	1.339842
O4	N6	1.360555
O4	C7	1.452692
O5	C9	1.405830
O5	C14	1.407512
N6	C10	1.276363
C7	C8	1.533455
C7	C9	1.517672
C7	C11	1.516530
C8	C10	1.496014
C8	H24	1.093135
C8	H25	1.092507
C9	H27	1.099108
C9	H26	1.098175
C10	C12	1.445402
C11	H30	1.091265
C11	H29	1.090591
C11	H28	1.090701
C12	C13	1.377712
C13	C17	1.493021
C13	C16	1.420428
C14	H32	1.090694
C14	H31	1.094334
C14	C15	1.506912
C15	C19	1.387590
C15	C20	1.389356
C16	H33	1.081575
C16	C18	1.361232
C17	H34	1.090806
C17	H35	1.089357
C17	H36	1.091003
C18	H37	1.079681
C19	C21	1.381836
C20	C22	1.379448
C21	C23	1.385681
C21	H38	1.081862
C22	H39	1.081911
C22	C23	1.387579
C23	H40	1.081572

Solvation input


CPCM Dielectric	-0.02693965Eh
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	-1461.19542371	Eh
Nuclear Repulsion	2066.17922594	Eh
Electronic Energy	-3527.37464965	Eh
One Electron Energy	-6110.97272631	Eh
Two Electron Energy	2583.59807667	Eh
Potential Energy	-2917.34209774	Eh
Kinetic Energy	1456.14667404	Eh
Virial Ratio	2.00346720
Dispersion correction	-0.018808079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.74239	-6.55411	-0.81172
y	11.27113	-11.14488	0.12625
z	5.50735	-7.51530	-2.00796
μ [Debye]			5.51443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19542371	Eh
Final Single Point Energy	-1461.21423179
CPCM Dielectric	-0.02693965	Eh
Nuclear Repulsion	2066.17922594	Eh
Dispersion correction	-0.018808079	Eh

Report data

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