methiozolin_CONF193_water

Title:	methiozolin_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374897
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_CONF193_water
S	2.958287	1.243175	-0.742003
F	-0.073543	-0.209139	-2.061631
F	-3.275641	-2.624414	0.341617
O	-0.790694	2.252433	2.203644
O	-1.844116	0.695588	0.211751
N	0.270749	1.383621	2.093962
C	-1.088112	2.835386	0.907654
C	0.212210	2.622970	0.137989
C	-2.232117	2.045041	0.284463
C	0.821939	1.524385	0.950216
C	-1.478870	4.283594	1.099676
C	1.899847	0.673976	0.500507
C	2.204134	-0.615526	0.870888
C	-2.519868	-0.094073	-0.740986
C	-1.723953	-1.358912	-0.872111
C	3.318505	-1.115316	0.141636
C	1.446040	-1.438553	1.859379
C	3.826581	-0.225197	-0.753205
C	-0.483064	-1.353140	-1.497664
C	-2.096885	-2.562484	-0.293014
C	0.340974	-2.456480	-1.571448
C	-1.314538	-3.701007	-0.335014
C	-0.088873	-3.635483	-0.979261
H	0.853224	3.510149	0.156869
H	0.055270	2.354965	-0.906231
H	-2.434903	2.457328	-0.712576
H	-3.147153	2.161962	0.880468
H	-1.693806	4.743112	0.134750
H	-2.371162	4.377856	1.719276
H	-0.671583	4.847275	1.566484
H	-2.579727	0.421816	-1.706132
H	-3.548225	-0.302566	-0.432804
H	3.714725	-2.112053	0.276970
H	1.696305	-1.174084	2.887018
H	0.369905	-1.306278	1.749480
H	1.674643	-2.495072	1.728133
H	4.663376	-0.359959	-1.421426
H	1.297035	-2.392858	-2.073248
H	-1.655817	-4.614975	0.131603
H	0.540230	-4.513826	-1.020318

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	1.705924
S1	C12	1.728616
F2	C19	1.339591
F3	C20	1.340171
O4	C7	1.451855
O4	N6	1.376054
O5	C9	1.406007
O5	C14	1.409934
N6	C10	1.277411
C7	C11	1.512240
C7	C9	1.523732
C7	C8	1.525891
C8	H24	1.094688
C8	C10	1.496119
C8	H25	1.089427
C9	H26	1.097811
C9	H27	1.098264
C10	C12	1.444756
C11	H29	1.090401
C11	H30	1.089660
C11	H28	1.090154
C12	C13	1.375714
C13	C17	1.493049
C13	C16	1.422470
C14	H32	1.093601
C14	C15	1.500164
C14	H31	1.096007
C15	C19	1.389660
C15	C20	1.386729
C16	H33	1.081106
C16	C18	1.360586
C17	H36	1.088906
C17	H35	1.089789
C17	H34	1.090238
C18	H37	1.079308
C19	C21	1.379073
C20	C22	1.382051
C21	H38	1.081621
C21	C23	1.387625
C22	H39	1.081453
C22	C23	1.386219
C23	H40	1.081177

Solvation input


CPCM Dielectric	-0.03466003Eh
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	-1461.18305983	Eh
Nuclear Repulsion	2235.46477276	Eh
Electronic Energy	-3696.64783259	Eh
One Electron Energy	-6450.30052024	Eh
Two Electron Energy	2753.65268766	Eh
Potential Energy	-2917.34451387	Eh
Kinetic Energy	1456.16145404	Eh
Virial Ratio	2.00344852
Dispersion correction	-0.024631852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14644	0.31039	0.16395
y	7.75835	-7.97093	-0.21258
z	3.97786	-6.21721	-2.23935
μ [Debye]			5.73273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18305983	Eh
Final Single Point Energy	-1461.20769168
CPCM Dielectric	-0.03466003	Eh
Nuclear Repulsion	2235.46477276	Eh
Dispersion correction	-0.024631852	Eh

Report data

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