methiozolin_CONF199_gas

Title:	methiozolin_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375084
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_CONF199_gas
S	3.490347	0.822908	-1.045426
F	-4.678036	-1.255007	0.378176
F	-0.513063	-2.349499	-1.441824
O	-0.122224	1.969972	2.013006
O	-1.024171	-0.422285	0.815662
N	1.188255	1.623155	2.042084
C	-0.645659	1.916433	0.668806
C	0.584510	1.623187	-0.197897
C	-1.674072	0.798449	0.615574
C	1.623676	1.415886	0.861675
C	-1.299813	3.251459	0.357808
C	2.991342	1.037611	0.592703
C	4.024821	0.801214	1.469315
C	-1.871614	-1.536722	0.860695
C	-2.558615	-1.804358	-0.456568
C	5.214980	0.448053	0.781250
C	3.926716	0.894074	2.956444
C	5.077177	0.419950	-0.572235
C	-3.922391	-1.644980	-0.654379
C	-1.830296	-2.189455	-1.575965
C	-4.546079	-1.866793	-1.868054
C	-2.400624	-2.421213	-2.811246
C	-3.770589	-2.257182	-2.946457
H	0.847436	2.462555	-0.848455
H	0.465913	0.741118	-0.830426
H	-2.180595	0.833330	-0.360448
H	-2.441435	0.973777	1.384144
H	-1.694894	3.260065	-0.658704
H	-2.122666	3.461284	1.042074
H	-0.576790	4.062116	0.444559
H	-2.618409	-1.432951	1.655171
H	-1.239717	-2.385001	1.126201
H	6.143045	0.220694	1.286819
H	3.171968	0.212457	3.348928
H	4.882493	0.653361	3.420229
H	3.630981	1.893067	3.276941
H	5.826837	0.181727	-1.309431
H	-5.614712	-1.732414	-1.959626
H	-1.782878	-2.726118	-3.644285
H	-4.238383	-2.436339	-3.904577

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	1.725853
S1	C18	1.704205
F2	C19	1.337628
F3	C20	1.333683
O4	C7	1.443511
O4	N6	1.355907
O5	C14	1.400770
O5	C9	1.397354
N6	C10	1.275115
C7	C8	1.533129
C7	C9	1.519985
C7	C11	1.518859
C8	C10	1.498510
C8	H24	1.094027
C8	H25	1.091881
C9	H27	1.100130
C9	H26	1.100182
C10	C12	1.444281
C11	H28	1.090624
C11	H29	1.090566
C11	H30	1.089703
C12	C13	1.375649
C13	C16	1.419378
C13	C17	1.493252
C14	H31	1.095291
C14	C15	1.509563
C14	H32	1.090580
C15	C20	1.389891
C15	C19	1.387233
C16	H33	1.081017
C16	C18	1.360772
C17	H36	1.090030
C17	H35	1.089288
C17	H34	1.090087
C18	H37	1.078053
C19	C21	1.382460
C20	C22	1.380183
C21	C23	1.384464
C21	H38	1.080935
C22	C23	1.386359
C22	H39	1.080986
C23	H40	1.081167

Total SCF energy

	Value	Units
Total Energy	-1461.17276228	Eh
Nuclear Repulsion	2088.76540845	Eh
Electronic Energy	-3549.93817073	Eh
One Electron Energy	-6155.14907240	Eh
Two Electron Energy	2605.21090167	Eh
Potential Energy	-2917.37308534	Eh
Kinetic Energy	1456.20032306	Eh
Virial Ratio	2.00341467
Dispersion correction	-0.019172559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16516	-5.80963	-0.64448
y	11.06726	-11.35851	-0.29125
z	4.29887	-5.72379	-1.42492
μ [Debye]			4.04344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17276228	Eh
Final Single Point Energy	-1461.19193484
Nuclear Repulsion	2088.76540845	Eh
Dispersion correction	-0.019172559	Eh

Report data

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