methiozolin_CONF35_gas

Title:	methiozolin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375066
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_CONF35_gas
S	2.428945	0.339298	-1.428734
F	-1.937808	-0.217931	-2.719362
F	-2.091728	-2.216524	1.507379
O	-0.194596	2.469604	2.079292
O	-2.764405	1.083872	-0.047131
N	0.904730	1.670666	1.940243
C	-0.986042	2.405939	0.875780
C	0.029343	1.983753	-0.180484
C	-2.015324	1.298255	1.122177
C	1.056500	1.352210	0.711989
C	-1.630360	3.752120	0.631074
C	2.118352	0.482974	0.262557
C	2.968972	-0.305646	1.001789
C	-3.209954	-0.237019	-0.231597
C	-2.076012	-1.167332	-0.587792
C	3.865523	-1.021929	0.166310
C	2.962676	-0.411432	2.491307
C	3.693278	-0.772286	-1.160693
C	-1.450829	-1.086820	-1.826825
C	-1.529710	-2.083465	0.299691
C	-0.349877	-1.841472	-2.173432
C	-0.424340	-2.860009	0.007132
C	0.164150	-2.726645	-1.238107
H	0.460358	2.837516	-0.714891
H	-0.386706	1.311343	-0.928495
H	-2.669735	1.587157	1.955084
H	-1.479871	0.394292	1.435850
H	-2.248545	3.714908	-0.264786
H	-2.268026	4.041747	1.466672
H	-0.874958	4.525777	0.494693
H	-3.933742	-0.203237	-1.046025
H	-3.740182	-0.610643	0.649958
H	4.616771	-1.698298	0.549560
H	3.278001	0.521131	2.958685
H	1.963498	-0.620453	2.873045
H	3.632778	-1.202976	2.824155
H	4.250421	-1.180287	-1.988722
H	0.100294	-1.727724	-3.149293
H	-0.033526	-3.544982	0.746378
H	1.039425	-3.312302	-1.481167

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	1.725565
S1	C18	1.704700
F2	C19	1.337437
F3	C20	1.338686
O4	N6	1.366073
O4	C7	1.441833
O5	C9	1.405120
O5	C14	1.406163
N6	C10	1.277911
C7	C11	1.512359
C7	C9	1.532024
C7	C8	1.524776
C8	C10	1.500135
C8	H24	1.095571
C8	H25	1.088463
C9	H27	1.096472
C9	H26	1.097931
C10	C12	1.443984
C11	H29	1.090287
C11	H30	1.089852
C11	H28	1.089083
C12	C13	1.375478
C13	C17	1.493283
C13	C16	1.419468
C14	H32	1.094475
C14	H31	1.090093
C14	C15	1.509365
C15	C19	1.390158
C15	C20	1.387578
C16	C18	1.361223
C16	H33	1.081078
C17	H35	1.089849
C17	H34	1.089746
C17	H36	1.089204
C18	H37	1.078195
C19	C21	1.379033
C20	C22	1.382192
C21	H38	1.080693
C21	C23	1.386574
C22	H39	1.080929
C22	C23	1.383736
C23	H40	1.080823

Total SCF energy

	Value	Units
Total Energy	-1461.17210402	Eh
Nuclear Repulsion	2232.52344455	Eh
Electronic Energy	-3693.69554857	Eh
One Electron Energy	-6442.29580394	Eh
Two Electron Energy	2748.60025536	Eh
Potential Energy	-2917.36407209	Eh
Kinetic Energy	1456.19196806	Eh
Virial Ratio	2.00341997
Dispersion correction	-0.024455631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94757	-4.61342	0.33415
y	6.38814	-7.31310	-0.92496
z	7.21872	-8.01715	-0.79843
μ [Debye]			3.21987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17210402	Eh
Final Single Point Energy	-1461.19655965
Nuclear Repulsion	2232.52344455	Eh
Dispersion correction	-0.024455631	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License