methiozolin_CONF124_gas

Title:	methiozolin_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375105
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_CONF124_gas
S	3.575420	-0.227872	0.008500
F	-0.591189	-2.229182	-0.947608
F	-5.141219	-1.162618	-0.797517
O	0.144228	2.964327	1.338210
O	-1.856531	0.348901	-0.116022
N	1.354049	2.504335	1.765655
C	-0.349422	2.141443	0.262391
C	0.888661	1.379485	-0.209083
C	-1.367692	1.190176	0.891473
C	1.800195	1.622208	0.957494
C	-0.970721	3.033838	-0.792769
C	3.072113	0.966325	1.148819
C	4.008006	1.142097	2.142118
C	-2.568467	-0.762521	0.359365
C	-2.852675	-1.654595	-0.811347
C	5.129210	0.293434	1.950999
C	3.879735	2.097395	3.282291
C	5.034831	-0.495641	0.845997
C	-1.824518	-2.336231	-1.450480
C	-4.113960	-1.800288	-1.367772
C	-2.016966	-3.124630	-2.566125
C	-4.362389	-2.578812	-2.483064
C	-3.300289	-3.237111	-3.079313
H	1.320882	1.793336	-1.126035
H	0.686199	0.323919	-0.397332
H	-2.175571	1.770312	1.359821
H	-0.878330	0.610049	1.689159
H	-1.333080	2.439164	-1.629707
H	-1.814174	3.595031	-0.389361
H	-0.238052	3.747070	-1.170224
H	-3.499972	-0.460984	0.850516
H	-1.980880	-1.308664	1.110017
H	5.977657	0.276324	2.620586
H	3.788370	3.126138	2.933630
H	2.986427	1.896550	3.873464
H	4.747124	2.033192	3.937854
H	5.749697	-1.217751	0.485575
H	-1.179108	-3.634355	-3.020776
H	-5.367021	-2.658623	-2.873878
H	-3.473545	-3.847406	-3.954822

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	1.703814
S1	C12	1.726196
F2	C19	1.336204
F3	C20	1.336815
O4	N6	1.363073
O4	C7	1.441602
O5	C14	1.402891
O5	C9	1.400626
N6	C10	1.276839
C7	C8	1.528305
C7	C11	1.515171
C7	C9	1.528897
C8	C10	1.500237
C8	H25	1.091168
C8	H24	1.094938
C9	H27	1.101057
C9	H26	1.099353
C10	C12	1.443802
C11	H28	1.088764
C11	H29	1.090453
C11	H30	1.089943
C12	C13	1.376021
C13	C16	1.419103
C13	C17	1.492998
C14	H31	1.095379
C14	H32	1.098640
C14	C15	1.499045
C15	C20	1.386245
C15	C19	1.389326
C16	C18	1.361094
C16	H33	1.080973
C17	H36	1.089150
C17	H34	1.090057
C17	H35	1.089873
C18	H37	1.078137
C19	C21	1.379592
C20	C22	1.382640
C21	C23	1.386698
C21	H38	1.080987
C22	C23	1.384531
C22	H39	1.080921
C23	H40	1.081200

Total SCF energy

	Value	Units
Total Energy	-1461.17426339	Eh
Nuclear Repulsion	2053.59757482	Eh
Electronic Energy	-3514.77183821	Eh
One Electron Energy	-6084.58667304	Eh
Two Electron Energy	2569.81483482	Eh
Potential Energy	-2917.36174385	Eh
Kinetic Energy	1456.18748046	Eh
Virial Ratio	2.00342455
Dispersion correction	-0.018480710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23181	-8.29939	-0.06758
y	11.19632	-12.30188	-1.10555
z	5.48081	-6.23292	-0.75210
μ [Debye]			3.40305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17426339	Eh
Final Single Point Energy	-1461.1927441
Nuclear Repulsion	2053.59757482	Eh
Dispersion correction	-0.018480710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License