methiozolin_CONF113_gas

Title:	methiozolin_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375111
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_CONF113_gas
S	2.813882	-0.058654	-0.665574
F	-0.608689	-1.890556	1.204028
F	-3.007507	-0.464710	-2.550013
O	-0.493219	2.784249	1.483543
O	-2.175614	0.716700	0.867265
N	0.501592	1.913089	1.794295
C	-0.903845	2.617237	0.110327
C	0.212940	1.766464	-0.498526
C	-2.249611	1.897696	0.114528
C	0.910088	1.313765	0.746197
C	-1.040184	3.986704	-0.528417
C	1.941369	0.302175	0.779830
C	2.348092	-0.486751	1.828209
C	-2.788958	-0.418677	0.313930
C	-1.854178	-1.140766	-0.621814
C	3.371802	-1.387591	1.428748
C	1.790344	-0.426412	3.211796
C	3.721190	-1.272522	0.118442
C	-0.747598	-1.817631	-0.119969
C	-1.964013	-1.105833	-2.003577
C	0.206181	-2.411008	-0.919396
C	-1.041833	-1.690371	-2.851941
C	0.047754	-2.339105	-2.294676
H	0.885109	2.353299	-1.133871
H	-0.151329	0.933669	-1.102126
H	-2.541019	1.710829	-0.927425
H	-3.010901	2.561195	0.545824
H	-1.346887	3.893823	-1.571410
H	-1.782354	4.596911	-0.013043
H	-0.090245	4.519715	-0.504305
H	-3.724752	-0.171720	-0.196451
H	-3.050674	-1.070022	1.148642
H	3.828453	-2.098579	2.103153
H	0.706983	-0.318531	3.200357
H	2.044254	-1.326790	3.769943
H	2.181470	0.432200	3.757942
H	4.473298	-1.829231	-0.417401
H	1.058091	-2.903265	-0.470968
H	-1.177775	-1.632390	-3.922843
H	0.786338	-2.792794	-2.940912

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	1.726461
S1	C18	1.706272
F2	C19	1.333260
F3	C20	1.341086
O4	C7	1.442993
O4	N6	1.358358
O5	C9	1.402441
O5	C14	1.404084
N6	C10	1.274585
C7	C9	1.526055
C7	C11	1.517242
C7	C8	1.530270
C8	C10	1.496759
C8	H24	1.095377
C8	H25	1.091134
C9	H27	1.098094
C9	H26	1.097954
C10	C12	1.444987
C11	H30	1.089526
C11	H29	1.090312
C11	H28	1.091113
C12	C13	1.373654
C13	C17	1.492996
C13	C16	1.420938
C14	H31	1.094160
C14	H32	1.090637
C14	C15	1.506932
C15	C20	1.386562
C15	C19	1.390868
C16	C18	1.360961
C16	H33	1.081137
C17	H36	1.090170
C17	H34	1.088779
C17	H35	1.089348
C18	H37	1.078295
C19	C21	1.378722
C20	C22	1.382687
C21	C23	1.386241
C21	H38	1.081275
C22	H39	1.081052
C22	C23	1.385135
C23	H40	1.081185

Total SCF energy

	Value	Units
Total Energy	-1461.16744573	Eh
Nuclear Repulsion	2261.83061623	Eh
Electronic Energy	-3722.99806196	Eh
One Electron Energy	-6501.26348864	Eh
Two Electron Energy	2778.26542668	Eh
Potential Energy	-2917.37131132	Eh
Kinetic Energy	1456.20386559	Eh
Virial Ratio	2.00340858
Dispersion correction	-0.025542961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02334	-1.94303	0.08030
y	8.19087	-8.87157	-0.68070
z	2.43211	-3.87169	-1.43958
μ [Debye]			4.05270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16744573	Eh
Final Single Point Energy	-1461.19298869
Nuclear Repulsion	2261.83061623	Eh
Dispersion correction	-0.025542961	Eh

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