methiozolin_CONF12_gas

Title:	methiozolin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375108
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_CONF12_gas
S	2.969575	0.622091	-0.897464
F	-0.504939	-0.480876	-2.688413
F	-3.283113	-1.454485	0.949299
O	-1.287857	1.014281	1.404427
O	-2.318359	1.431820	-1.490015
N	-0.125524	0.316933	1.489044
C	-1.126364	2.172709	0.555594
C	0.204644	1.922024	-0.155702
C	-2.333509	2.274797	-0.376380
C	0.720795	0.765231	0.646214
C	-1.074923	3.395977	1.460543
C	2.024874	0.169075	0.472871
C	2.658093	-0.788492	1.229765
C	-2.896293	0.156556	-1.364835
C	-1.944077	-0.911159	-0.893569
C	3.917107	-1.136237	0.673265
C	2.110604	-1.396588	2.478800
C	4.214452	-0.460686	-0.470532
C	-0.771651	-1.190046	-1.584413
C	-2.174061	-1.679403	0.237423
C	0.131677	-2.155828	-1.191395
C	-1.312127	-2.669295	0.665842
C	-0.155270	-2.899918	-0.058506
H	0.873041	2.784483	-0.102945
H	0.090955	1.660617	-1.210459
H	-2.360804	3.294598	-0.771119
H	-3.246600	2.140571	0.220875
H	-0.899386	4.302567	0.880068
H	-2.008773	3.520597	2.010854
H	-0.269282	3.302104	2.189238
H	-3.258874	-0.105703	-2.361541
H	-3.771456	0.187112	-0.709370
H	4.578659	-1.865656	1.119492
H	2.839671	-2.067118	2.931917
H	1.843413	-0.635552	3.211977
H	1.198919	-1.959013	2.279703
H	5.104217	-0.540472	-1.074045
H	1.038513	-2.314846	-1.757876
H	-1.541381	-3.235107	1.557947
H	0.537639	-3.664316	0.265628

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	1.704229
S1	C12	1.724964
F2	C19	1.338982
F3	C20	1.336919
O4	C7	1.445183
O4	N6	1.358113
O5	C9	1.396790
O5	C14	1.405694
N6	C10	1.275770
C7	C11	1.522486
C7	C9	1.528462
C7	C8	1.529826
C8	H24	1.092416
C8	C10	1.499217
C8	H25	1.092598
C9	H26	1.093873
C9	H27	1.099302
C10	C12	1.444324
C11	H28	1.090720
C11	H29	1.091077
C11	H30	1.090351
C12	C13	1.375060
C13	C17	1.493189
C13	C16	1.419766
C14	H32	1.093837
C14	C15	1.506261
C14	H31	1.092551
C15	C19	1.389110
C15	C20	1.386447
C16	H33	1.081121
C16	C18	1.361270
C17	H35	1.090007
C17	H36	1.089555
C17	H34	1.089249
C18	H37	1.078089
C19	C21	1.379565
C20	C22	1.380710
C21	C23	1.385441
C21	H38	1.080990
C22	C23	1.384263
C22	H39	1.080996
C23	H40	1.081430

Total SCF energy

	Value	Units
Total Energy	-1461.16915822	Eh
Nuclear Repulsion	2285.16117002	Eh
Electronic Energy	-3746.33032824	Eh
One Electron Energy	-6548.29446355	Eh
Two Electron Energy	2801.96413531	Eh
Potential Energy	-2917.38230066	Eh
Kinetic Energy	1456.21314244	Eh
Virial Ratio	2.00340336
Dispersion correction	-0.026572943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.45269	-3.84955	0.60314
y	7.22500	-7.05700	0.16801
z	10.02410	-9.98421	0.03989
μ [Debye]			1.59466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16915822	Eh
Final Single Point Energy	-1461.19573116
Nuclear Repulsion	2285.16117002	Eh
Dispersion correction	-0.026572943	Eh

Report data

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