methiozolin_CONF258_octanol

Title:	methiozolin_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374976
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_CONF258_octanol
S	2.976766	1.042831	-1.000861
F	-0.493225	-0.600005	-2.328921
F	-3.881176	-2.419599	0.341061
O	-0.593260	2.043962	2.169414
O	-1.763845	0.628150	0.066512
N	0.545854	1.297860	2.085477
C	-0.886631	2.681246	0.899636
C	0.389210	2.457746	0.084357
C	-2.086610	1.974931	0.290875
C	1.113061	1.480337	0.956674
C	-1.203993	4.139914	1.157324
C	2.346430	0.821694	0.594062
C	3.152666	-0.007778	1.342111
C	-2.717080	-0.046084	-0.720510
C	-2.215194	-1.435145	-0.980831
C	4.277621	-0.449210	0.595439
C	2.905142	-0.407097	2.759076
C	4.314597	0.037409	-0.675326
C	-1.095867	-1.660069	-1.774126
C	-2.800051	-2.568772	-0.436070
C	-0.584414	-2.914535	-2.032870
C	-2.332089	-3.849438	-0.661037
C	-1.215834	-4.011626	-1.465074
H	0.975725	3.373515	-0.032074
H	0.192566	2.069290	-0.916695
H	-2.348566	2.483600	-0.647486
H	-2.953725	2.066715	0.960293
H	-2.077228	4.252209	1.801819
H	-0.361241	4.642669	1.632368
H	-1.413517	4.654611	0.219135
H	-2.874192	0.477078	-1.672639
H	-3.690746	-0.073690	-0.220816
H	5.033585	-1.108284	1.000304
H	3.719420	-1.029024	3.128470
H	2.819260	0.460785	3.414358
H	1.976917	-0.970470	2.864341
H	5.057702	-0.148744	-1.436075
H	0.286268	-3.030137	-2.664509
H	-2.831342	-4.698303	-0.213383
H	-0.833656	-5.005360	-1.655055

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	1.704887
S1	C12	1.729163
F2	C19	1.339668
F3	C20	1.339782
O4	C7	1.450701
O4	N6	1.364293
O5	C9	1.402974
O5	C14	1.408067
N6	C10	1.276408
C7	C11	1.514871
C7	C9	1.519678
C7	C8	1.530491
C8	H24	1.093704
C8	H25	1.091637
C8	C10	1.496738
C9	H26	1.099039
C9	H27	1.099288
C10	C12	1.444471
C11	H28	1.091111
C11	H30	1.090418
C11	H29	1.090257
C12	C13	1.377540
C13	C17	1.492821
C13	C16	1.420530
C14	H31	1.097694
C14	C15	1.499716
C14	H32	1.094752
C15	C19	1.390252
C15	C20	1.387059
C16	C18	1.361253
C16	H33	1.081562
C17	H36	1.090904
C17	H34	1.089171
C17	H35	1.090866
C18	H37	1.079628
C19	C21	1.379209
C20	C22	1.381920
C21	H38	1.081859
C21	C23	1.387333
C22	H39	1.081767
C22	C23	1.385210
C23	H40	1.081508

Solvation input


CPCM Dielectric	-0.02878840Eh
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	-1461.19530565	Eh
Nuclear Repulsion	2130.61275690	Eh
Electronic Energy	-3591.80806255	Eh
One Electron Energy	-6240.50792893	Eh
Two Electron Energy	2648.69986638	Eh
Potential Energy	-2917.34591174	Eh
Kinetic Energy	1456.15060609	Eh
Virial Ratio	2.00346441
Dispersion correction	-0.019238005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59988	-4.47211	0.12777
y	10.69524	-10.65743	0.03781
z	7.13626	-8.89766	-1.76140
μ [Debye]			4.48990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19530565	Eh
Final Single Point Energy	-1461.21454365
CPCM Dielectric	-0.0287884	Eh
Nuclear Repulsion	2130.6127569	Eh
Dispersion correction	-0.019238005	Eh

Report data

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