methiozolin_CONF74_gas

Title:	methiozolin_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375044
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_CONF74_gas
S	3.614900	0.913964	-0.907226
F	-4.833201	-1.451541	0.311327
F	-1.213041	-1.069594	-2.625457
O	-0.136804	1.472181	2.149664
O	-2.111943	1.040242	-0.821338
N	1.196509	1.207519	2.183121
C	-0.569400	1.761392	0.802967
C	0.645760	1.414784	-0.062880
C	-1.756878	0.851246	0.522930
C	1.675204	1.176815	1.000582
C	-0.938588	3.232776	0.722811
C	3.069912	0.913127	0.731143
C	4.098350	0.643338	1.604596
C	-3.229242	0.310134	-1.247009
C	-3.032059	-1.182829	-1.160927
C	5.321748	0.441463	0.914334
C	3.967003	0.568104	3.090344
C	5.213373	0.557309	-0.437174
C	-3.826000	-2.004516	-0.374017
C	-2.003458	-1.815633	-1.849068
C	-3.632077	-3.368536	-0.263812
C	-1.762921	-3.172414	-1.771303
C	-2.588974	-3.944942	-0.968725
H	0.922202	2.227068	-0.738654
H	0.499711	0.525118	-0.681925
H	-2.591323	1.095348	1.197019
H	-1.467939	-0.189295	0.725328
H	-1.275988	3.490465	-0.280374
H	-1.737792	3.474197	1.424667
H	-0.078098	3.858195	0.964620
H	-3.400830	0.601344	-2.284636
H	-4.122852	0.596093	-0.682067
H	6.252363	0.217716	1.416799
H	3.235213	-0.181788	3.390009
H	4.922966	0.317618	3.548290
H	3.623156	1.513715	3.509631
H	5.991738	0.449801	-1.175351
H	-4.283373	-3.958879	0.365473
H	-0.946412	-3.610874	-2.327890
H	-2.416898	-5.009750	-0.893496

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	1.726634
S1	C18	1.703898
F2	C19	1.337883
F3	C20	1.335707
O4	N6	1.359739
O4	C7	1.443737
O5	C14	1.400932
O5	C9	1.403156
N6	C10	1.276123
C7	C11	1.519110
C7	C8	1.531810
C7	C9	1.522134
C8	H24	1.092198
C8	C10	1.499112
C8	H25	1.093642
C9	H26	1.100127
C9	H27	1.098716
C10	C12	1.444763
C11	H30	1.090900
C11	H28	1.089322
C11	H29	1.090694
C12	C13	1.376005
C13	C17	1.493439
C13	C16	1.419126
C14	H31	1.091291
C14	H32	1.095204
C14	C15	1.508386
C15	C20	1.389964
C15	C19	1.387350
C16	H33	1.081008
C16	C18	1.360786
C17	H34	1.089795
C17	H35	1.089185
C17	H36	1.090052
C18	H37	1.078107
C19	C21	1.382137
C20	C22	1.380130
C21	H38	1.081060
C21	C23	1.384634
C22	H39	1.081075
C22	C23	1.386829
C23	H40	1.081243

Total SCF energy

	Value	Units
Total Energy	-1461.17325804	Eh
Nuclear Repulsion	2071.44796690	Eh
Electronic Energy	-3532.62122494	Eh
One Electron Energy	-6120.26910925	Eh
Two Electron Energy	2587.64788432	Eh
Potential Energy	-2917.35963344	Eh
Kinetic Energy	1456.18637541	Eh
Virial Ratio	2.00342462
Dispersion correction	-0.019209184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70477	-8.75880	-0.05403
y	7.41302	-8.17432	-0.76130
z	9.15911	-9.89197	-0.73285
μ [Debye]			2.68947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17325804	Eh
Final Single Point Energy	-1461.19246722
Nuclear Repulsion	2071.4479669	Eh
Dispersion correction	-0.019209184	Eh

Report data

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