methiozolin_CONF54_gas

Title:	methiozolin_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375054
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_CONF54_gas
S	3.687047	2.552254	-0.780165
F	-4.616525	0.276043	-1.219485
F	-1.640273	-3.328344	-1.182960
O	0.594099	0.102576	2.083250
O	-1.489301	0.310820	-0.843751
N	1.930334	0.254810	1.889294
C	-0.155881	0.789570	1.057797
C	0.899569	1.613394	0.315158
C	-0.749648	-0.305202	0.176586
C	2.153227	1.066189	0.929755
C	-1.229188	1.630855	1.720798
C	3.488752	1.434015	0.520192
C	4.702305	1.030566	1.027819
C	-2.008881	-0.573832	-1.800350
C	-3.078358	-1.482306	-1.248246
C	5.780385	1.644791	0.338752
C	4.883590	0.074398	2.160336
C	5.385684	2.484169	-0.657016
C	-4.352504	-1.006800	-0.963469
C	-2.856066	-2.820043	-0.954069
C	-5.358788	-1.796392	-0.444616
C	-3.825939	-3.655308	-0.432668
C	-5.082198	-3.129280	-0.181966
H	0.808788	2.687744	0.502079
H	0.859893	1.474863	-0.767170
H	-1.377735	-0.959776	0.796095
H	0.059396	-0.925079	-0.238815
H	-1.805879	2.173560	0.973203
H	-1.919524	1.010232	2.293395
H	-0.780375	2.355577	2.400483
H	-1.212146	-1.175125	-2.252288
H	-2.427924	0.047549	-2.592376
H	6.817278	1.461659	0.583290
H	4.434858	-0.894487	1.941159
H	5.941625	-0.076695	2.370105
H	4.400925	0.434709	3.068594
H	6.007770	3.064894	-1.318888
H	-6.334979	-1.373578	-0.252497
H	-3.595213	-4.690966	-0.226288
H	-5.856144	-3.764949	0.225388

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	1.704456
S1	C12	1.726473
F2	C19	1.334518
F3	C20	1.337503
O4	N6	1.358793
O4	C7	1.444294
O5	C9	1.402732
O5	C14	1.402731
N6	C10	1.276218
C7	C9	1.525653
C7	C8	1.531069
C7	C11	1.516350
C8	C10	1.499607
C8	H24	1.094262
C8	H25	1.091879
C9	H27	1.100617
C9	H26	1.098523
C10	C12	1.444529
C11	H30	1.090242
C11	H28	1.089036
C11	H29	1.090690
C12	C13	1.375924
C13	C17	1.493223
C13	C16	1.419275
C14	H32	1.090420
C14	H31	1.095713
C14	C15	1.507954
C15	C19	1.389479
C15	C20	1.387622
C16	H33	1.080964
C16	C18	1.360845
C17	H34	1.090017
C17	H35	1.089160
C17	H36	1.089827
C18	H37	1.078103
C19	C21	1.380316
C20	C22	1.382093
C21	C23	1.386390
C21	H38	1.081032
C22	C23	1.384826
C22	H39	1.080932
C23	H40	1.081205

Total SCF energy

	Value	Units
Total Energy	-1461.17443739	Eh
Nuclear Repulsion	2034.85243179	Eh
Electronic Energy	-3496.02686918	Eh
One Electron Energy	-6047.07210860	Eh
Two Electron Energy	2551.04523942	Eh
Potential Energy	-2917.36187353	Eh
Kinetic Energy	1456.18743614	Eh
Virial Ratio	2.00342470
Dispersion correction	-0.018808876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49135	-9.98901	-0.49765
y	3.60817	-3.78109	-0.17292
z	9.23510	-9.80301	-0.56791
μ [Debye]			1.96900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17443739	Eh
Final Single Point Energy	-1461.19324627
Nuclear Repulsion	2034.85243179	Eh
Dispersion correction	-0.018808876	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License