methiozolin_CONF141_gas

Title:	methiozolin_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375102
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_CONF141_gas
S	2.630578	-0.520602	-0.407028
F	-0.534664	-2.097106	0.674630
F	-3.610159	-0.393724	-2.413593
O	-0.494104	2.672279	1.537553
O	-2.091770	0.528698	0.852694
N	0.527679	1.862021	1.914591
C	-0.844426	2.447218	0.156712
C	0.295124	1.571894	-0.371720
C	-2.181713	1.719071	0.120264
C	0.987252	1.224745	0.910127
C	-0.954330	3.792538	-0.537004
C	2.088670	0.296364	1.014104
C	2.825732	-0.068290	2.116041
C	-2.827058	-0.554372	0.347363
C	-2.115372	-1.219992	-0.804073
C	3.827606	-1.015497	1.777691
C	2.614420	0.453386	3.498948
C	3.843516	-1.349079	0.459017
C	-0.953773	-1.953266	-0.581751
C	-2.504863	-1.096864	-2.129817
C	-0.217986	-2.533786	-1.594797
C	-1.804821	-1.657182	-3.182017
C	-0.655670	-2.377197	-2.900857
H	0.968751	2.117539	-1.039897
H	-0.055663	0.694054	-0.918307
H	-2.438013	1.542280	-0.932796
H	-2.967047	2.364256	0.537471
H	-1.210362	3.663614	-1.589583
H	-1.722255	4.415793	-0.077776
H	-0.008702	4.330963	-0.484579
H	-3.838563	-0.259574	0.050325
H	-2.935298	-1.261812	1.170107
H	4.514876	-1.430200	2.501570
H	3.320400	-0.000266	4.192535
H	2.738144	1.535122	3.541374
H	1.603991	0.248946	3.851179
H	4.505589	-2.036513	-0.042324
H	0.680638	-3.085916	-1.359583
H	-2.156270	-1.527811	-4.196033
H	-0.092009	-2.820773	-3.709867

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	1.705176
S1	C12	1.726474
F2	C19	1.332230
F3	C20	1.340378
O4	C7	1.442255
O4	N6	1.357467
O5	C9	1.400547
O5	C14	1.403228
N6	C10	1.275255
C7	C9	1.523110
C7	C11	1.517632
C7	C8	1.531015
C8	C10	1.497560
C8	H24	1.094515
C8	H25	1.091976
C9	H27	1.098670
C9	H26	1.098126
C10	C12	1.444238
C11	H28	1.090915
C11	H29	1.090434
C11	H30	1.089432
C12	C13	1.374954
C13	C16	1.419660
C13	C17	1.493061
C14	H31	1.094660
C14	C15	1.508427
C14	H32	1.090456
C15	C19	1.391557
C15	C20	1.387249
C16	C18	1.360306
C16	H33	1.080888
C17	H36	1.089417
C17	H35	1.089615
C17	H34	1.088701
C18	H37	1.078077
C19	C21	1.380090
C20	C22	1.382440
C21	H38	1.080601
C21	C23	1.386319
C22	H39	1.080963
C22	C23	1.384926
C23	H40	1.081189

Total SCF energy

	Value	Units
Total Energy	-1461.16925295	Eh
Nuclear Repulsion	2210.71527405	Eh
Electronic Energy	-3671.88452700	Eh
One Electron Energy	-6399.04776190	Eh
Two Electron Energy	2727.16323490	Eh
Potential Energy	-2917.37038207	Eh
Kinetic Energy	1456.20112911	Eh
Virial Ratio	2.00341170
Dispersion correction	-0.022894200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.01510	-4.90870	0.10641
y	10.59735	-11.22148	-0.62413
z	3.06872	-4.56699	-1.49827
μ [Debye]			4.13438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16925295	Eh
Final Single Point Energy	-1461.19214715
Nuclear Repulsion	2210.71527405	Eh
Dispersion correction	-0.022894200	Eh

Report data

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