methiozolin_CONF19_water

Title:	methiozolin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374900
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_CONF19_water
S	2.554815	-0.969284	1.633992
F	-3.573274	-1.257265	0.707451
F	-0.176358	-0.638734	-2.449559
O	-1.241571	1.104406	1.401701
O	-2.079232	1.460946	-1.591883
N	-0.071956	0.406754	1.478293
C	-1.092720	2.265407	0.540553
C	0.290693	2.076909	-0.088285
C	-2.240501	2.291837	-0.466296
C	0.784491	0.882880	0.659611
C	-1.167656	3.501495	1.421409
C	2.084011	0.263947	0.517848
C	3.042309	0.463009	-0.448895
C	-2.710401	0.199988	-1.576157
C	-1.916037	-0.889744	-0.906164
C	4.155317	-0.405370	-0.263020
C	2.973101	1.426013	-1.592301
C	4.030684	-1.222747	0.816067
C	-2.376170	-1.588700	0.198746
C	-0.670677	-1.281661	-1.379455
C	-1.676324	-2.617369	0.798329
C	0.077664	-2.297587	-0.822952
C	-0.440104	-2.965493	0.276441
H	0.936215	2.942103	0.074226
H	0.259321	1.897157	-1.162295
H	-2.313810	3.312923	-0.849025
H	-3.181286	2.080196	0.055700
H	-2.146041	3.595338	1.896451
H	-0.408765	3.465301	2.203991
H	-0.994128	4.400331	0.829229
H	-2.866662	-0.070090	-2.622001
H	-3.702560	0.272534	-1.125006
H	5.015866	-0.406953	-0.917159
H	3.903456	1.404657	-2.157258
H	2.167200	1.174352	-2.282352
H	2.814309	2.452176	-1.262560
H	4.735973	-1.958488	1.171920
H	-2.087775	-3.130671	1.656935
H	1.043458	-2.556528	-1.235207
H	0.127325	-3.765141	0.732279

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	1.728668
S1	C18	1.706293
F2	C19	1.342270
F3	C20	1.342695
O4	C7	1.453154
O4	N6	1.364032
O5	C9	1.408309
O5	C14	1.410190
N6	C10	1.276886
C7	C11	1.519683
C7	C9	1.527038
C7	C8	1.531274
C8	H25	1.089400
C8	H24	1.091636
C8	C10	1.492947
C9	H26	1.092919
C9	H27	1.096516
C10	C12	1.446350
C11	H30	1.090273
C11	H28	1.091654
C11	H29	1.090715
C12	C13	1.375701
C13	C17	1.496511
C13	C16	1.423874
C14	C15	1.505796
C14	H32	1.092328
C14	H31	1.091398
C15	C19	1.386033
C15	C20	1.388713
C16	H33	1.080946
C16	C18	1.359436
C17	H34	1.088666
C17	H36	1.089474
C17	H35	1.090404
C18	H37	1.079527
C19	C21	1.381102
C20	C22	1.379063
C21	C23	1.386289
C21	H38	1.081654
C22	H39	1.081556
C22	C23	1.386668
C23	H40	1.081296

Solvation input


CPCM Dielectric	-0.03083113Eh
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	-1461.18133063	Eh
Nuclear Repulsion	2270.80839528	Eh
Electronic Energy	-3731.98972591	Eh
One Electron Energy	-6520.91519091	Eh
Two Electron Energy	2788.92546500	Eh
Potential Energy	-2917.34369444	Eh
Kinetic Energy	1456.16236381	Eh
Virial Ratio	2.00344671
Dispersion correction	-0.025878792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.54604	-5.48480	1.06125
y	16.16263	-15.35616	0.80647
z	-3.28361	2.32990	-0.95371
μ [Debye]			4.16592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18133063	Eh
Final Single Point Energy	-1461.20720942
CPCM Dielectric	-0.03083113	Eh
Nuclear Repulsion	2270.80839528	Eh
Dispersion correction	-0.025878792	Eh

Report data

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