methiozolin_CONF191_water

Title:	methiozolin_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374899
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_CONF191_water
S	2.411677	0.826654	-1.306687
F	-1.144909	-0.057807	-2.614404
F	-2.003969	-2.484876	1.290051
O	-0.623027	2.286127	2.212565
O	-2.235483	0.550446	0.805866
N	0.423636	1.423170	2.013043
C	-1.185583	2.705919	0.938929
C	-0.112737	2.293150	-0.066814
C	-2.483755	1.936611	0.737020
C	0.711222	1.368548	0.769345
C	-1.446207	4.195563	0.987441
C	1.740201	0.495645	0.251252
C	2.298303	-0.630588	0.811382
C	-2.717204	-0.260030	-0.247859
C	-1.635495	-1.225270	-0.642853
C	3.275626	-1.205963	-0.046215
C	1.927551	-1.222055	2.130913
C	3.438842	-0.530914	-1.216307
C	-0.865182	-1.075447	-1.786548
C	-1.290791	-2.296664	0.170269
C	0.176584	-1.916851	-2.121428
C	-0.262315	-3.171403	-0.110599
C	0.473226	-2.967649	-1.269055
H	0.488149	3.144208	-0.403306
H	-0.520692	1.816428	-0.957541
H	-2.912222	2.224932	-0.228876
H	-3.206181	2.224691	1.510193
H	-1.858826	4.533632	0.036657
H	-2.159571	4.453490	1.771067
H	-0.522754	4.746779	1.164669
H	-3.015422	0.343005	-1.106926
H	-3.609347	-0.804092	0.073721
H	3.824984	-2.103048	0.203962
H	2.375080	-0.671816	2.960091
H	0.849318	-1.213416	2.289752
H	2.273152	-2.252881	2.196212
H	4.111074	-0.764522	-2.027867
H	0.745512	-1.748829	-3.024940
H	-0.037469	-3.987593	0.562058
H	1.289688	-3.634554	-1.507655

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	1.728474
S1	C18	1.704766
F2	C19	1.341337
F3	C20	1.340880
O4	C7	1.454250
O4	N6	1.371134
O5	C14	1.413953
O5	C9	1.409905
N6	C10	1.277683
C7	C8	1.527382
C7	C11	1.513049
C7	C9	1.522450
C8	H24	1.094802
C8	C10	1.494309
C8	H25	1.089535
C9	H26	1.095294
C9	H27	1.096670
C10	C12	1.445399
C11	H29	1.090635
C11	H30	1.089961
C11	H28	1.090200
C12	C13	1.376090
C13	C16	1.421861
C13	C17	1.492800
C14	C15	1.502599
C14	H31	1.091138
C14	H32	1.093314
C15	C19	1.387035
C15	C20	1.388479
C16	C18	1.360678
C16	H33	1.081270
C17	H36	1.089177
C17	H35	1.089904
C17	H34	1.091138
C18	H37	1.079397
C19	C21	1.380356
C20	C22	1.379064
C21	H38	1.080854
C21	C23	1.385176
C22	C23	1.387284
C22	H39	1.081291
C23	H40	1.080880

Solvation input


CPCM Dielectric	-0.03654136Eh
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	-1461.18257670	Eh
Nuclear Repulsion	2273.85297015	Eh
Electronic Energy	-3735.03554685	Eh
One Electron Energy	-6526.76470191	Eh
Two Electron Energy	2791.72915506	Eh
Potential Energy	-2917.34821756	Eh
Kinetic Energy	1456.16564086	Eh
Virial Ratio	2.00344531
Dispersion correction	-0.026405747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02521	-0.85589	0.16932
y	7.97463	-8.21661	-0.24198
z	4.42946	-6.89014	-2.46068
μ [Debye]			6.29944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1825767	Eh
Final Single Point Energy	-1461.20898245
CPCM Dielectric	-0.03654136	Eh
Nuclear Repulsion	2273.85297015	Eh
Dispersion correction	-0.026405747	Eh

Report data

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