methiozolin_CONF64_gas

Title:	methiozolin_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375049
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_CONF64_gas
S	3.289211	0.540261	-1.107779
F	-1.452271	-0.816068	-2.763375
F	-4.211900	-1.687620	0.909007
O	-0.109610	1.870382	2.124416
O	-2.269271	1.149164	-0.661359
N	1.141542	1.341917	2.089948
C	-0.631941	2.049455	0.789263
C	0.549897	1.711066	-0.125098
C	-1.762564	1.037182	0.642001
C	1.549353	1.234221	0.885622
C	-1.117348	3.479530	0.650151
C	2.861713	0.728366	0.554282
C	3.893644	0.358547	1.385746
C	-3.308094	0.258135	-0.965228
C	-2.867857	-1.183695	-0.940370
C	5.023858	-0.074668	0.643987
C	3.853320	0.402575	2.878084
C	4.842998	-0.031501	-0.704143
C	-1.928292	-1.661993	-1.845676
C	-3.321769	-2.098468	-0.001453
C	-1.467895	-2.962747	-1.843676
C	-2.895643	-3.412769	0.044666
C	-1.962895	-3.836307	-0.887062
H	0.926072	2.580461	-0.671791
H	0.305612	0.950708	-0.870388
H	-2.541453	1.235802	1.392637
H	-1.368743	0.029797	0.839105
H	-1.893146	3.704544	1.382873
H	-0.295259	4.179229	0.802872
H	-1.530354	3.649347	-0.343176
H	-3.650417	0.522722	-1.966826
H	-4.158291	0.398356	-0.289028
H	5.942074	-0.406353	1.108175
H	3.086237	-0.261569	3.276651
H	4.814304	0.106881	3.297170
H	3.611300	1.400698	3.242893
H	5.545057	-0.304588	-1.475376
H	-0.737902	-3.281062	-2.574585
H	-3.284253	-4.082354	0.799259
H	-1.613914	-4.859631	-0.867165

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	1.726437
S1	C18	1.704138
F2	C19	1.335798
F3	C20	1.337934
O4	N6	1.358619
O4	C7	1.444829
O5	C14	1.401935
O5	C9	1.402868
N6	C10	1.276052
C7	C8	1.532091
C7	C9	1.524694
C7	C11	1.516604
C8	H24	1.093722
C8	H25	1.092372
C8	C10	1.499283
C9	H27	1.099441
C9	H26	1.099806
C10	C12	1.444979
C11	H28	1.090585
C11	H30	1.089087
C11	H29	1.090290
C12	C13	1.375856
C13	C17	1.493532
C13	C16	1.419600
C14	H32	1.095328
C14	H31	1.091050
C14	C15	1.507747
C15	C19	1.389651
C15	C20	1.387231
C16	H33	1.081021
C16	C18	1.360892
C17	H34	1.090119
C17	H35	1.089293
C17	H36	1.089912
C18	H37	1.078083
C19	C21	1.379830
C20	C22	1.382424
C21	H38	1.080945
C21	C23	1.386810
C22	H39	1.081098
C22	C23	1.384746
C23	H40	1.081377

Total SCF energy

	Value	Units
Total Energy	-1461.17416266	Eh
Nuclear Repulsion	2095.55802182	Eh
Electronic Energy	-3556.73218447	Eh
One Electron Energy	-6168.49438476	Eh
Two Electron Energy	2611.76220029	Eh
Potential Energy	-2917.35860711	Eh
Kinetic Energy	1456.18444446	Eh
Virial Ratio	2.00342657
Dispersion correction	-0.019467621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30736	-8.26894	0.03842
y	7.80978	-8.63059	-0.82080
z	8.30240	-9.03506	-0.73266
μ [Debye]			2.79827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17416266	Eh
Final Single Point Energy	-1461.19363028
Nuclear Repulsion	2095.55802182	Eh
Dispersion correction	-0.019467621	Eh

Report data

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