methiozolin_CONF68_gas

Title:	methiozolin_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375046
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_CONF68_gas
S	3.609703	0.892619	-1.077486
F	-1.859585	-1.243878	-2.981050
F	-4.263885	-1.324390	1.028190
O	-0.009434	1.608292	2.106291
O	-2.072770	0.993803	-0.777504
N	1.301940	1.255959	2.088380
C	-0.501533	1.850474	0.769139
C	0.711435	1.594857	-0.131895
C	-1.613987	0.834935	0.539587
C	1.746164	1.239273	0.892530
C	-1.005581	3.280129	0.695008
C	3.118178	0.915246	0.577236
C	4.163273	0.610482	1.418702
C	-3.245933	0.287566	-1.081855
C	-3.079033	-1.207751	-0.987917
C	5.355724	0.361650	0.690418
C	4.075915	0.545347	2.908160
C	5.207841	0.476331	-0.657443
C	-2.358082	-1.916336	-1.941122
C	-3.576966	-1.956048	0.069538
C	-2.146153	-3.278655	-1.873817
C	-3.393905	-3.320644	0.187179
C	-2.672093	-3.975297	-0.796796
H	1.000641	2.477481	-0.708459
H	0.550439	0.787357	-0.850477
H	-2.420567	1.000668	1.268291
H	-1.221441	-0.177250	0.711468
H	-1.381092	3.503635	-0.302575
H	-1.813085	3.449658	1.408284
H	-0.202470	3.981762	0.922782
H	-3.509910	0.566985	-2.102082
H	-4.072157	0.607253	-0.437717
H	6.293490	0.106361	1.163666
H	5.048439	0.314350	3.340594
H	3.726370	1.487176	3.330451
H	3.366625	-0.215674	3.233476
H	5.957753	0.338987	-1.419631
H	-1.581211	-3.778419	-2.648172
H	-3.805977	-3.851542	1.033816
H	-2.515278	-5.042528	-0.723445

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	1.726330
S1	C18	1.704047
F2	C19	1.334972
F3	C20	1.337858
O4	N6	1.357999
O4	C7	1.445264
O5	C14	1.402751
O5	C9	1.403727
N6	C10	1.275802
C7	C11	1.517720
C7	C8	1.532480
C7	C9	1.523669
C8	C10	1.498850
C8	H24	1.093202
C8	H25	1.092857
C9	H27	1.099161
C9	H26	1.099567
C10	C12	1.444585
C11	H30	1.090485
C11	H28	1.089098
C11	H29	1.090672
C12	C13	1.375925
C13	C17	1.493439
C13	C16	1.419244
C14	C15	1.507532
C14	H32	1.095335
C14	H31	1.090239
C15	C19	1.389411
C15	C20	1.387839
C16	H33	1.080991
C16	C18	1.360790
C17	H36	1.089989
C17	H34	1.089111
C17	H35	1.089749
C18	H37	1.078036
C19	C21	1.380347
C20	C22	1.381837
C21	H38	1.080995
C21	C23	1.386325
C22	H39	1.080949
C22	C23	1.384843
C23	H40	1.081181

Total SCF energy

	Value	Units
Total Energy	-1461.17390268	Eh
Nuclear Repulsion	2063.89151708	Eh
Electronic Energy	-3525.06541976	Eh
One Electron Energy	-6105.15494373	Eh
Two Electron Energy	2580.08952397	Eh
Potential Energy	-2917.36352265	Eh
Kinetic Energy	1456.18961997	Eh
Virial Ratio	2.00342283
Dispersion correction	-0.018960505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87177	-8.96114	-0.08937
y	7.58232	-8.33073	-0.74842
z	8.58382	-9.26706	-0.68324
μ [Debye]			2.58581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17390268	Eh
Final Single Point Energy	-1461.19286318
Nuclear Repulsion	2063.89151708	Eh
Dispersion correction	-0.018960505	Eh

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