methiozolin_CONF58_gas

Title:	methiozolin_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375053
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_CONF58_gas
S	3.643033	2.525605	-0.804092
F	-4.515288	0.277517	-1.219660
F	-1.567812	-3.349796	-1.192915
O	0.532184	0.203327	2.144017
O	-1.429461	0.320641	-0.872162
N	1.871251	0.310660	1.924819
C	-0.204949	0.855166	1.088407
C	0.849288	1.707513	0.380787
C	-0.719971	-0.264484	0.187110
C	2.099510	1.114966	0.959912
C	-1.337329	1.652076	1.704348
C	3.436551	1.433206	0.516047
C	4.646731	0.986383	0.995042
C	-1.921743	-0.593004	-1.815611
C	-2.992955	-1.493904	-1.255035
C	5.728824	1.549031	0.269257
C	4.821704	0.033773	2.131564
C	5.340292	2.395017	-0.723512
C	-4.259411	-1.005655	-0.957698
C	-2.777034	-2.830916	-0.953885
C	-5.264531	-1.782393	-0.418122
C	-3.746773	-3.653998	-0.412913
C	-4.994770	-3.115361	-0.148474
H	0.774841	2.770636	0.629746
H	0.794020	1.628222	-0.706026
H	-1.355430	-0.933625	0.782939
H	0.125612	-0.862687	-0.185415
H	-2.014120	1.005072	2.263310
H	-0.948765	2.407876	2.387035
H	-1.916590	2.154279	0.931100
H	-1.111852	-1.198925	-2.236752
H	-2.331432	0.003189	-2.631656
H	6.764096	1.325987	0.486552
H	4.332339	-0.919882	1.933001
H	5.878485	-0.154405	2.316074
H	4.375808	0.419073	3.048377
H	5.967007	2.942171	-1.409220
H	-6.234159	-1.349949	-0.214602
H	-3.521842	-4.689746	-0.200578
H	-5.767713	-3.741119	0.275689

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	1.704181
S1	C12	1.725902
F2	C19	1.334402
F3	C20	1.337382
O4	N6	1.361128
O4	C7	1.443112
O5	C9	1.402785
O5	C14	1.402564
N6	C10	1.276736
C7	C9	1.526827
C7	C8	1.529260
C7	C11	1.515498
C8	C10	1.499851
C8	H24	1.094419
C8	H25	1.091102
C9	H27	1.100742
C9	H26	1.098440
C10	C12	1.444289
C11	H29	1.090081
C11	H30	1.088882
C11	H28	1.090458
C12	C13	1.376090
C13	C17	1.493239
C13	C16	1.419247
C14	H32	1.090514
C14	H31	1.095638
C14	C15	1.507767
C15	C19	1.389499
C15	C20	1.387413
C16	H33	1.081089
C16	C18	1.360970
C17	H34	1.090121
C17	H35	1.089147
C17	H36	1.089874
C18	H37	1.078121
C19	C21	1.380120
C20	C22	1.382211
C21	C23	1.386465
C21	H38	1.081021
C22	C23	1.384758
C22	H39	1.080951
C23	H40	1.081170

Total SCF energy

	Value	Units
Total Energy	-1461.17450990	Eh
Nuclear Repulsion	2041.85617582	Eh
Electronic Energy	-3503.03068572	Eh
One Electron Energy	-6061.08861164	Eh
Two Electron Energy	2558.05792592	Eh
Potential Energy	-2917.36502844	Eh
Kinetic Energy	1456.19051854	Eh
Virial Ratio	2.00342262
Dispersion correction	-0.018924254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.04601	-9.52824	-0.48223
y	3.54064	-3.72724	-0.18660
z	9.22018	-9.79123	-0.57106
μ [Debye]			1.95813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1745099	Eh
Final Single Point Energy	-1461.19343415
Nuclear Repulsion	2041.85617582	Eh
Dispersion correction	-0.018924254	Eh

Report data

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