methiozolin_CONF255_water

Title:	methiozolin_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374873
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_CONF255_water
S	2.839151	0.597865	-1.119183
F	-3.915520	-2.209890	0.531188
F	-0.455489	-0.638150	-2.198824
O	-0.475690	2.350710	1.994790
O	-1.784974	0.751217	0.117020
N	0.586192	1.486537	1.983117
C	-0.757600	2.835934	0.654695
C	0.481084	2.416943	-0.138613
C	-2.013481	2.140093	0.157659
C	1.128127	1.474868	0.825563
C	-0.970525	4.333308	0.720631
C	2.273391	0.651279	0.513101
C	3.036735	-0.148746	1.335191
C	-2.707237	0.053142	-0.691442
C	-2.218667	-1.355908	-0.836817
C	4.075977	-0.793395	0.612934
C	2.829466	-0.339244	2.800900
C	4.089404	-0.486625	-0.713611
C	-2.826355	-2.436947	-0.216126
C	-1.083884	-1.650372	-1.583522
C	-2.372062	-3.736294	-0.334885
C	-0.580672	-2.925831	-1.732422
C	-1.241158	-3.970361	-1.100882
H	1.145834	3.259329	-0.350342
H	0.235160	1.953089	-1.095021
H	-2.251072	2.529743	-0.841390
H	-2.863501	2.380430	0.811200
H	-1.819345	4.589440	1.355725
H	-0.083595	4.832713	1.110761
H	-1.165994	4.729134	-0.275880
H	-2.786211	0.523467	-1.678710
H	-3.710355	0.074632	-0.256274
H	4.788741	-1.461926	1.075634
H	1.882649	-0.837041	3.011947
H	3.627612	-0.948708	3.221216
H	2.811830	0.610573	3.334851
H	4.774586	-0.840887	-1.468712
H	-2.890383	-4.544181	0.163301
H	0.304242	-3.099694	-2.329311
H	-0.867085	-4.979265	-1.205960

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	1.728377
S1	C18	1.704036
F2	C19	1.340266
F3	C20	1.340921
O4	N6	1.369133
O4	C7	1.452849
O5	C9	1.408135
O5	C14	1.411201
N6	C10	1.278187
C7	C9	1.519367
C7	C11	1.513874
C7	C8	1.529454
C8	H24	1.093771
C8	H25	1.091034
C8	C10	1.495261
C9	H27	1.098823
C9	H26	1.098351
C10	C12	1.444839
C11	H28	1.090616
C11	H30	1.089918
C11	H29	1.090070
C12	C13	1.377885
C13	C16	1.420300
C13	C17	1.492499
C14	H32	1.093654
C14	C15	1.498418
C14	H31	1.096422
C15	C20	1.389968
C15	C19	1.386790
C16	H33	1.081230
C16	C18	1.361620
C17	H35	1.088645
C17	H34	1.090323
C17	H36	1.089755
C18	H37	1.079423
C19	C21	1.381589
C20	C22	1.379199
C21	H38	1.081447
C21	C23	1.385815
C22	C23	1.387850
C22	H39	1.081470
C23	H40	1.081138

Solvation input


CPCM Dielectric	-0.03512996Eh
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	-1461.18534123	Eh
Nuclear Repulsion	2150.21705851	Eh
Electronic Energy	-3611.40239974	Eh
One Electron Energy	-6279.98617586	Eh
Two Electron Energy	2668.58377612	Eh
Potential Energy	-2917.33563339	Eh
Kinetic Energy	1456.15029216	Eh
Virial Ratio	2.00345778
Dispersion correction	-0.019921587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21412	-5.00626	0.20786
y	11.02747	-11.22637	-0.19890
z	5.84026	-7.86966	-2.02939
μ [Debye]			5.20989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18534123	Eh
Final Single Point Energy	-1461.20526282
CPCM Dielectric	-0.03512996	Eh
Nuclear Repulsion	2150.21705851	Eh
Dispersion correction	-0.019921587	Eh

Report data

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