methiozolin_CONF15_water

Title:	methiozolin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374911
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_CONF15_water
S	3.084214	0.958781	-0.843583
F	-3.281286	-1.410331	1.107746
F	-0.584487	-0.540306	-2.617524
O	-1.215048	1.087060	1.421525
O	-2.309615	1.414126	-1.435366
N	-0.024414	0.421167	1.507979
C	-1.088941	2.248585	0.559876
C	0.240756	2.017972	-0.156026
C	-2.302648	2.321089	-0.359601
C	0.799323	0.887642	0.649537
C	-1.057351	3.482215	1.447537
C	2.122981	0.341986	0.455388
C	2.778571	-0.664480	1.130192
C	-2.928274	0.162568	-1.235197
C	-1.984262	-0.919021	-0.780175
C	4.060244	-0.914735	0.570591
C	2.250735	-1.409541	2.311131
C	4.357331	-0.118411	-0.493378
C	-2.199626	-1.678518	0.359395
C	-0.840154	-1.236653	-1.499362
C	-1.361715	-2.696476	0.767938
C	0.042632	-2.232547	-1.133930
C	-0.233881	-2.967694	0.008896
H	0.882049	2.900979	-0.122400
H	0.132954	1.735085	-1.205590
H	-2.313925	3.319739	-0.802833
H	-3.215713	2.228835	0.242079
H	-0.903843	4.378701	0.846701
H	-1.992785	3.600639	1.996965
H	-0.242016	3.421612	2.169542
H	-3.357303	-0.127380	-2.197335
H	-3.765164	0.252285	-0.538608
H	4.734528	-1.667407	0.955445
H	2.952598	-2.183851	2.617637
H	2.091679	-0.748560	3.166580
H	1.292945	-1.885840	2.100708
H	5.258817	-0.112388	-1.087226
H	-1.582887	-3.259850	1.664528
H	0.920066	-2.431997	-1.734125
H	0.438544	-3.758259	0.311858

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	1.704058
S1	C12	1.729662
F2	C19	1.342364
F3	C20	1.341846
O4	C7	1.451717
O4	N6	1.366930
O5	C9	1.407089
O5	C14	1.410391
N6	C10	1.277914
C7	C11	1.520126
C7	C9	1.524395
C7	C8	1.527675
C8	H24	1.091828
C8	C10	1.496187
C8	H25	1.092351
C9	H26	1.092650
C9	H27	1.097368
C10	C12	1.444820
C11	H28	1.090071
C11	H29	1.091298
C11	H30	1.090750
C12	C13	1.377727
C13	C17	1.492764
C13	C16	1.420727
C14	H32	1.092552
C14	C15	1.506001
C14	H31	1.092632
C15	C20	1.388201
C15	C19	1.386303
C16	H33	1.081336
C16	C18	1.361772
C17	H34	1.089088
C17	H35	1.092697
C17	H36	1.090184
C18	H37	1.079522
C19	C21	1.380305
C20	C22	1.380093
C21	C23	1.386259
C21	H38	1.081749
C22	C23	1.386705
C22	H39	1.081621
C23	H40	1.081173

Solvation input


CPCM Dielectric	-0.02935300Eh
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	-1461.18222606	Eh
Nuclear Repulsion	2263.77395971	Eh
Electronic Energy	-3724.95618577	Eh
One Electron Energy	-6506.86546594	Eh
Two Electron Energy	2781.90928017	Eh
Potential Energy	-2917.33085538	Eh
Kinetic Energy	1456.14862933	Eh
Virial Ratio	2.00345679
Dispersion correction	-0.025663632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60725	-3.59494	1.01231
y	6.93244	-6.70280	0.22963
z	9.09275	-9.25515	-0.16240
μ [Debye]			2.67056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18222606	Eh
Final Single Point Energy	-1461.20788969
CPCM Dielectric	-0.029353	Eh
Nuclear Repulsion	2263.77395971	Eh
Dispersion correction	-0.025663632	Eh

Report data

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