methiozolin_CONF197_gas

Title:	methiozolin_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375086
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_CONF197_gas
S	3.563966	0.873786	-1.028806
F	-4.650512	-1.338657	0.520170
F	-0.588042	-2.292834	-1.592426
O	-0.111775	1.927590	1.990040
O	-0.976382	-0.457288	0.742340
N	1.204388	1.606772	2.031348
C	-0.616833	1.885761	0.638352
C	0.627192	1.611980	-0.215749
C	-1.636042	0.761362	0.561747
C	1.657453	1.416740	0.854622
C	-1.275833	3.219996	0.334319
C	3.035944	1.066399	0.602150
C	4.060046	0.843187	1.493389
C	-1.817721	-1.574575	0.815595
C	-2.578685	-1.819347	-0.464529
C	5.267131	0.517833	0.821386
C	3.937580	0.924353	2.979364
C	5.150870	0.497754	-0.534339
C	-3.954904	-1.679305	-0.571050
C	-1.914062	-2.153233	-1.638864
C	-4.648705	-1.870332	-1.751538
C	-2.556645	-2.353202	-2.843798
C	-3.934863	-2.208798	-2.888641
H	0.884369	2.456909	-0.861451
H	0.528498	0.730163	-0.852154
H	-2.141453	0.807911	-0.414350
H	-2.406797	0.918170	1.331193
H	-0.559149	4.034006	0.440555
H	-1.657472	3.238406	-0.687199
H	-2.108828	3.416319	1.010288
H	-2.518802	-1.485472	1.652377
H	-1.170710	-2.425859	1.030863
H	6.191543	0.304250	1.339514
H	4.885202	0.678810	3.456975
H	3.638508	1.921520	3.302173
H	3.175167	0.241819	3.354514
H	5.916164	0.278775	-1.261346
H	-5.722985	-1.752181	-1.773814
H	-1.987566	-2.617231	-3.724229
H	-4.457990	-2.362011	-3.822395

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	1.725087
S1	C18	1.704160
F2	C19	1.338160
F3	C20	1.334157
O4	C7	1.443570
O4	N6	1.355329
O5	C14	1.400553
O5	C9	1.397452
N6	C10	1.275172
C7	C8	1.533637
C7	C9	1.519516
C7	C11	1.518848
C8	C10	1.498416
C8	H24	1.094064
C8	H25	1.091949
C9	H27	1.100318
C9	H26	1.100169
C10	C12	1.444548
C11	H29	1.090636
C11	H30	1.090577
C11	H28	1.089740
C12	C13	1.375833
C13	C16	1.419330
C13	C17	1.493221
C14	H31	1.095289
C14	H32	1.090710
C14	C15	1.509204
C15	C20	1.390060
C15	C19	1.387421
C16	H33	1.081024
C16	C18	1.360849
C17	H35	1.089950
C17	H34	1.089216
C17	H36	1.089892
C18	H37	1.078038
C19	C21	1.382535
C20	C22	1.380133
C21	C23	1.384606
C21	H38	1.080987
C22	C23	1.386488
C22	H39	1.081074
C23	H40	1.081218

Total SCF energy

	Value	Units
Total Energy	-1461.17267133	Eh
Nuclear Repulsion	2084.81903431	Eh
Electronic Energy	-3545.99170564	Eh
One Electron Energy	-6147.25338735	Eh
Two Electron Energy	2601.26168171	Eh
Potential Energy	-2917.37136134	Eh
Kinetic Energy	1456.19869001	Eh
Virial Ratio	2.00341573
Dispersion correction	-0.019134916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18604	-5.85205	-0.66601
y	11.13011	-11.39321	-0.26309
z	4.35137	-5.75422	-1.40285
μ [Debye]			4.00346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17267133	Eh
Final Single Point Energy	-1461.19180625
Nuclear Repulsion	2084.81903431	Eh
Dispersion correction	-0.019134916	Eh

Report data

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