methiozolin_CONF246_water

Title:	methiozolin_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374876
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_CONF246_water
S	3.361009	0.113277	2.096979
F	-4.258021	-1.681623	0.496920
F	-0.748079	-0.947183	-2.510604
O	-0.357166	2.345279	1.800671
O	-2.186958	1.166151	-1.081298
N	0.815206	1.642153	1.941979
C	-0.761987	2.355114	0.410814
C	0.514478	1.964397	-0.331950
C	-1.835683	1.275360	0.279328
C	1.319927	1.400175	0.792542
C	-1.278993	3.735049	0.065984
C	2.564152	0.676665	0.667018
C	3.268435	0.343004	-0.467897
C	-3.086051	0.118501	-1.373329
C	-2.529718	-1.237023	-1.020719
C	4.457400	-0.371784	-0.148864
C	2.889533	0.646098	-1.884044
C	4.633450	-0.566265	1.184923
C	-3.108267	-2.069202	-0.073275
C	-1.345160	-1.703220	-1.577819
C	-2.562629	-3.276733	0.318396
C	-0.749503	-2.895104	-1.222969
C	-1.370718	-3.679723	-0.261851
H	1.028331	2.824208	-0.771846
H	0.337420	1.250493	-1.133294
H	-2.709118	1.540585	0.890398
H	-1.439081	0.326527	0.664151
H	-2.153982	3.994008	0.663993
H	-0.509703	4.489657	0.231620
H	-1.566792	3.782881	-0.983645
H	-3.284808	0.178597	-2.444215
H	-4.040895	0.276315	-0.863913
H	5.151308	-0.722819	-0.899979
H	3.700546	0.366999	-2.554800
H	2.005787	0.087601	-2.195788
H	2.682795	1.703534	-2.043411
H	5.449970	-1.074388	1.675603
H	-3.056770	-3.882353	1.065887
H	0.178039	-3.202481	-1.686687
H	-0.920664	-4.616726	0.035508

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	1.706672
S1	C12	1.731235
F2	C19	1.340625
F3	C20	1.340964
O4	N6	1.374340
O4	C7	1.447646
O5	C9	1.409476
O5	C14	1.411106
N6	C10	1.278476
C7	C9	1.528391
C7	C11	1.513415
C7	C8	1.527652
C8	H24	1.093997
C8	H25	1.087732
C8	C10	1.493846
C9	H27	1.098028
C9	H26	1.098471
C10	C12	1.444756
C11	H30	1.089421
C11	H28	1.091000
C11	H29	1.090264
C12	C13	1.376727
C13	C17	1.496965
C13	C16	1.423496
C14	H31	1.090831
C14	C15	1.507078
C14	H32	1.093680
C15	C19	1.387404
C15	C20	1.389560
C16	C18	1.359340
C16	H33	1.081160
C17	H36	1.089178
C17	H34	1.088831
C17	H35	1.090922
C18	H37	1.079658
C19	C21	1.381759
C20	C22	1.378881
C21	H38	1.081524
C21	C23	1.385547
C22	C23	1.387546
C22	H39	1.081596
C23	H40	1.081178

Solvation input


CPCM Dielectric	-0.03082738Eh
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	-1461.18448497	Eh
Nuclear Repulsion	2135.28585364	Eh
Electronic Energy	-3596.47033861	Eh
One Electron Energy	-6248.54295499	Eh
Two Electron Energy	2652.07261638	Eh
Potential Energy	-2917.32242955	Eh
Kinetic Energy	1456.13794458	Eh
Virial Ratio	2.00346570
Dispersion correction	-0.020828927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45564	-5.01271	0.44293
y	9.32989	-10.61923	-1.28934
z	-7.94579	5.97130	-1.97449
μ [Debye]			6.09883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18448497	Eh
Final Single Point Energy	-1461.20531389
CPCM Dielectric	-0.03082738	Eh
Nuclear Repulsion	2135.28585364	Eh
Dispersion correction	-0.020828927	Eh

Report data

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