methiozolin_CONF187_octanol

Title:	methiozolin_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375008
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_CONF187_octanol
S	3.763125	0.332285	-0.745145
F	-0.899050	-2.910550	-0.845423
F	-4.753871	-0.390862	-0.033518
O	-0.099048	2.244726	1.541871
O	-1.126450	-0.194635	0.655570
N	1.156662	1.795824	1.818014
C	-0.435271	2.030500	0.145781
C	0.868166	1.504985	-0.464843
C	-1.567537	1.020408	0.103049
C	1.724717	1.376366	0.754626
C	-0.883156	3.350997	-0.449114
C	3.078260	0.868686	0.748508
C	3.976800	0.747146	1.785406
C	-2.157528	-1.123864	0.897676
C	-2.792742	-1.627258	-0.372415
C	5.216997	0.218124	1.337555
C	3.713966	1.118145	3.207271
C	5.245745	-0.050925	0.003350
C	-2.113271	-2.489857	-1.223271
C	-4.046367	-1.223981	-0.809500
C	-2.622919	-2.939560	-2.423648
C	-4.608264	-1.637891	-2.002144
C	-3.881218	-2.499032	-2.808187
H	1.304296	2.213617	-1.174714
H	0.746194	0.556063	-0.991868
H	-1.890071	0.898500	-0.939857
H	-2.425461	1.418094	0.663559
H	-1.770080	3.738990	0.054302
H	-0.092212	4.098077	-0.373401
H	-1.124068	3.228884	-1.505740
H	-2.919336	-0.694657	1.555895
H	-1.703241	-1.951545	1.443212
H	6.058036	0.046066	1.995398
H	2.866772	0.568165	3.619257
H	4.585665	0.904977	3.824831
H	3.478646	2.178423	3.312121
H	6.063654	-0.454722	-0.574381
H	-2.049646	-3.615412	-3.044174
H	-5.590558	-1.290086	-2.292973
H	-4.301105	-2.833876	-3.747032

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	1.728515
S1	C18	1.704481
F2	C19	1.339434
F3	C20	1.340447
O4	N6	1.361828
O4	C7	1.451897
O5	C9	1.405762
O5	C14	1.408973
N6	C10	1.276490
C7	C11	1.515986
C7	C8	1.532311
C7	C9	1.517939
C8	C10	1.495770
C8	H24	1.093748
C8	H25	1.092285
C9	H27	1.099254
C9	H26	1.098427
C10	C12	1.445633
C11	H29	1.090621
C11	H28	1.091146
C11	H30	1.090600
C12	C13	1.377426
C13	C16	1.420747
C13	C17	1.492790
C14	H31	1.094451
C14	H32	1.090432
C14	C15	1.506663
C15	C20	1.387534
C15	C19	1.389141
C16	H33	1.081530
C16	C18	1.361366
C17	H35	1.089348
C17	H36	1.091127
C17	H34	1.090847
C18	H37	1.079722
C19	C21	1.379449
C20	C22	1.381828
C21	C23	1.387534
C21	H38	1.081883
C22	C23	1.385592
C22	H39	1.081874
C23	H40	1.081599

Solvation input


CPCM Dielectric	-0.02734805Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.19548218	Eh
Nuclear Repulsion	2075.46519023	Eh
Electronic Energy	-3536.66067241	Eh
One Electron Energy	-6129.57896257	Eh
Two Electron Energy	2592.91829016	Eh
Potential Energy	-2917.34216033	Eh
Kinetic Energy	1456.14667815	Eh
Virial Ratio	2.00346724
Dispersion correction	-0.018920868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.45864	-6.95868	-0.50004
y	11.59765	-12.08527	-0.48762
z	2.46397	-4.57648	-2.11251
μ [Debye]			5.65543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19548218	Eh
Final Single Point Energy	-1461.21440305
CPCM Dielectric	-0.02734805	Eh
Nuclear Repulsion	2075.46519023	Eh
Dispersion correction	-0.018920868	Eh

Report data

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