methiozolin_CONF199_water

Title:	methiozolin_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374892
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_CONF199_water
S	3.447061	0.800707	-1.055418
F	-4.702042	-1.362626	0.403591
F	-0.459342	-2.199558	-1.379452
O	-0.146568	2.000569	2.003598
O	-1.038890	-0.420479	0.911011
N	1.170957	1.639876	2.044687
C	-0.669533	1.920686	0.650579
C	0.571239	1.629872	-0.197754
C	-1.684434	0.794006	0.610980
C	1.602957	1.414602	0.863004
C	-1.335959	3.239155	0.313253
C	2.965428	1.019413	0.590749
C	4.009028	0.771457	1.455539
C	-1.899215	-1.538277	0.924064
C	-2.547028	-1.792311	-0.412454
C	5.189208	0.408101	0.753354
C	3.947383	0.863350	2.944168
C	5.034630	0.383646	-0.599077
C	-3.912942	-1.686227	-0.630649
C	-1.787000	-2.102730	-1.533151
C	-4.507848	-1.895131	-1.860081
C	-2.322216	-2.314142	-2.786563
C	-3.697571	-2.210077	-2.938869
H	0.842244	2.476102	-0.834961
H	0.453026	0.760379	-0.847573
H	-2.134215	0.775430	-0.389686
H	-2.493233	0.995095	1.327202
H	-1.725019	3.213888	-0.704649
H	-2.167970	3.451079	0.985882
H	-0.621727	4.060181	0.377108
H	-2.664365	-1.427106	1.697902
H	-1.284377	-2.393163	1.208736
H	6.120972	0.172452	1.248802
H	3.155722	0.237793	3.356667
H	4.891821	0.545970	3.383237
H	3.750394	1.882981	3.277760
H	5.774197	0.140131	-1.346647
H	-5.580239	-1.806641	-1.969007
H	-1.680284	-2.555790	-3.622775
H	-4.141404	-2.375149	-3.910823

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	1.729066
S1	C18	1.703691
F2	C19	1.340540
F3	C20	1.340028
O4	C7	1.452768
O4	N6	1.366624
O5	C14	1.410603
O5	C9	1.407736
N6	C10	1.278181
C7	C8	1.530933
C7	C9	1.516905
C7	C11	1.515346
C8	C10	1.495323
C8	H24	1.093427
C8	H25	1.091905
C9	H27	1.098893
C9	H26	1.097260
C10	C12	1.444515
C11	H28	1.090014
C11	H29	1.090680
C11	H30	1.090086
C12	C13	1.377841
C13	C16	1.420534
C13	C17	1.492736
C14	H31	1.093910
C14	C15	1.506810
C14	H32	1.090823
C15	C20	1.389232
C15	C19	1.387294
C16	H33	1.081288
C16	C18	1.361456
C17	H36	1.090750
C17	H35	1.088795
C17	H34	1.090048
C18	H37	1.079407
C19	C21	1.381686
C20	C22	1.379200
C21	C23	1.385469
C21	H38	1.081535
C22	C23	1.387670
C22	H39	1.081536
C23	H40	1.081171

Solvation input


CPCM Dielectric	-0.03350387Eh
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	-1461.18581530	Eh
Nuclear Repulsion	2093.31285276	Eh
Electronic Energy	-3554.49866806	Eh
One Electron Energy	-6165.43780068	Eh
Two Electron Energy	2610.93913262	Eh
Potential Energy	-2917.33853963	Eh
Kinetic Energy	1456.15272433	Eh
Virial Ratio	2.00345643
Dispersion correction	-0.019325443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22594	-5.92586	-0.69992
y	10.90418	-11.22722	-0.32303
z	3.86301	-6.23906	-2.37604
μ [Debye]			6.34932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1858153	Eh
Final Single Point Energy	-1461.20514074
CPCM Dielectric	-0.03350387	Eh
Nuclear Repulsion	2093.31285276	Eh
Dispersion correction	-0.019325443	Eh

Report data

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