methiozolin_CONF188_gas

Title:	methiozolin_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375089
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_CONF188_gas
S	3.046282	0.890432	-0.883150
F	-3.445886	-2.451394	0.549864
F	-0.180216	-0.322571	-2.029300
O	-0.569200	2.528537	1.949343
O	-1.778443	0.834402	0.144161
N	0.421532	1.591119	1.922701
C	-0.867860	2.968857	0.609625
C	0.382529	2.570023	-0.175334
C	-2.089893	2.195238	0.120922
C	0.950472	1.548793	0.764298
C	-1.147293	4.457899	0.639308
C	1.954612	0.569957	0.414656
C	2.155984	-0.678395	0.951078
C	-2.568024	-0.006825	-0.651674
C	-1.840561	-1.317122	-0.723238
C	3.222200	-1.354091	0.297523
C	1.342444	-1.284355	2.047113
C	3.792006	-0.634633	-0.706571
C	-2.264833	-2.467397	-0.076801
C	-0.611581	-1.398937	-1.365730
C	-1.524516	-3.634729	-0.053132
C	0.173402	-2.532438	-1.362641
C	-0.296940	-3.652754	-0.694623
H	1.077121	3.407177	-0.304857
H	0.167208	2.165012	-1.163384
H	-2.336062	2.535013	-0.897489
H	-2.956138	2.421712	0.759385
H	-1.364684	4.829394	-0.362678
H	-2.000564	4.690556	1.277157
H	-0.284592	5.003181	1.020397
H	-2.695359	0.410378	-1.660180
H	-3.571818	-0.137864	-0.233785
H	3.544082	-2.349946	0.569064
H	0.283329	-1.059773	1.923554
H	1.465488	-2.366739	2.060917
H	1.631914	-0.896097	3.023648
H	4.613202	-0.921475	-1.343734
H	-1.903126	-4.504072	0.465983
H	1.132299	-2.528076	-1.861467
H	0.300470	-4.553915	-0.677401

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	1.706783
S1	C12	1.725905
F2	C19	1.337106
F3	C20	1.336026
O4	C7	1.441501
O4	N6	1.364189
O5	C9	1.396215
O5	C14	1.401590
N6	C10	1.274153
C7	C11	1.515325
C7	C9	1.526657
C7	C8	1.529281
C8	C10	1.499459
C8	H24	1.095473
C8	H25	1.089330
C9	H26	1.101457
C9	H27	1.099684
C10	C12	1.445222
C11	H29	1.090437
C11	H30	1.089410
C11	H28	1.090524
C12	C13	1.373565
C13	C16	1.421448
C13	C17	1.493428
C14	H32	1.095173
C14	C15	1.500401
C14	H31	1.098798
C15	C20	1.389202
C15	C19	1.386009
C16	H33	1.081235
C16	C18	1.360332
C17	H36	1.090026
C17	H35	1.089443
C17	H34	1.089692
C18	H37	1.078248
C19	C21	1.382495
C20	C22	1.378779
C21	H38	1.081010
C21	C23	1.385200
C22	H39	1.080893
C22	C23	1.386570
C23	H40	1.081335

Total SCF energy

	Value	Units
Total Energy	-1461.16809581	Eh
Nuclear Repulsion	2237.85234392	Eh
Electronic Energy	-3699.02043973	Eh
One Electron Energy	-6453.55492056	Eh
Two Electron Energy	2754.53448083	Eh
Potential Energy	-2917.36713449	Eh
Kinetic Energy	1456.19903868	Eh
Virial Ratio	2.00341235
Dispersion correction	-0.024695955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38084	-0.45098	-0.07014
y	8.27262	-8.54991	-0.27728
z	3.57834	-4.81834	-1.24000
μ [Debye]			3.23457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16809581	Eh
Final Single Point Energy	-1461.19279176
Nuclear Repulsion	2237.85234392	Eh
Dispersion correction	-0.024695955	Eh

Report data

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