methiozolin_CONF188_water

Title:	methiozolin_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374902
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_CONF188_water
S	3.059992	0.947957	-0.834818
F	-3.380050	-2.386022	0.675960
F	-0.190871	-0.385479	-2.099614
O	-0.596414	2.539393	1.969835
O	-1.785653	0.831654	0.172169
N	0.404474	1.596154	1.955628
C	-0.877436	2.983073	0.615378
C	0.393769	2.594493	-0.134875
C	-2.083140	2.205296	0.103526
C	0.944920	1.564554	0.798626
C	-1.164753	4.468112	0.637456
C	1.954878	0.592687	0.445981
C	2.151807	-0.673652	0.946367
C	-2.545491	-0.004988	-0.672462
C	-1.826519	-1.321006	-0.718205
C	3.223011	-1.332292	0.281584
C	1.328949	-1.330274	2.005293
C	3.802237	-0.582021	-0.694343
C	-2.231525	-2.444070	-0.012332
C	-0.623316	-1.444977	-1.402557
C	-1.511649	-3.623253	0.017443
C	0.139999	-2.593528	-1.407063
C	-0.318271	-3.686307	-0.684561
H	1.089189	3.434664	-0.229327
H	0.202947	2.212344	-1.136961
H	-2.283765	2.518919	-0.929298
H	-2.973748	2.447586	0.698645
H	-1.349770	4.828127	-0.374664
H	-2.044737	4.697247	1.239345
H	-0.316547	5.022004	1.039227
H	-2.621488	0.421932	-1.679186
H	-3.568725	-0.123163	-0.304393
H	3.536775	-2.338965	0.520557
H	0.267272	-1.118767	1.878400
H	1.466710	-2.410147	1.976210
H	1.604773	-0.990730	3.004077
H	4.626344	-0.852217	-1.337106
H	-1.877470	-4.470670	0.581106
H	1.070737	-2.630881	-1.956852
H	0.261496	-4.598711	-0.670857

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	1.706310
S1	C12	1.728566
F2	C19	1.340233
F3	C20	1.339938
O4	C7	1.452714
O4	N6	1.375383
O5	C9	1.407161
O5	C14	1.410931
N6	C10	1.277393
C7	C11	1.512739
C7	C9	1.523369
C7	C8	1.526380
C8	C10	1.495315
C8	H24	1.094723
C8	H25	1.089324
C9	H26	1.097878
C9	H27	1.098205
C10	C12	1.445302
C11	H29	1.090479
C11	H30	1.089803
C11	H28	1.090059
C12	C13	1.375784
C13	C17	1.493175
C13	C16	1.422400
C14	H32	1.093823
C14	C15	1.500305
C14	H31	1.096143
C15	C20	1.389750
C15	C19	1.386924
C16	H33	1.081178
C16	C18	1.360457
C17	H35	1.089013
C17	H34	1.089952
C17	H36	1.090385
C18	H37	1.079492
C19	C21	1.381876
C20	C22	1.379072
C21	H38	1.081507
C21	C23	1.385979
C22	H39	1.081636
C22	C23	1.387871
C23	H40	1.081110

Solvation input


CPCM Dielectric	-0.03477168Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18338598	Eh
Nuclear Repulsion	2231.72331359	Eh
Electronic Energy	-3692.90669957	Eh
One Electron Energy	-6442.81256702	Eh
Two Electron Energy	2749.90586745	Eh
Potential Energy	-2917.33389214	Eh
Kinetic Energy	1456.15050616	Eh
Virial Ratio	2.00345629
Dispersion correction	-0.024509555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29043	-0.19444	0.09599
y	8.08406	-8.56154	-0.47748
z	3.07247	-5.29354	-2.22107
μ [Debye]			5.77965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18338598	Eh
Final Single Point Energy	-1461.20789553
CPCM Dielectric	-0.03477168	Eh
Nuclear Repulsion	2231.72331359	Eh
Dispersion correction	-0.024509555	Eh

Report data

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