methiozolin_CONF247_gas

Title:	methiozolin_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375072
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_CONF247_gas
S	3.366736	0.426456	2.313140
F	-0.861588	-0.677038	-2.800225
F	-3.914563	-1.803535	0.561940
O	-0.447775	2.378739	1.892535
O	-2.253335	1.231454	-1.001903
N	0.715289	1.690366	2.052397
C	-0.829855	2.383772	0.503968
C	0.449965	1.976512	-0.229200
C	-1.903099	1.306509	0.355097
C	1.243343	1.433042	0.920053
C	-1.344176	3.761717	0.142180
C	2.513029	0.743461	0.846637
C	3.194493	0.269661	-0.249910
C	-3.098114	0.164214	-1.334182
C	-2.439030	-1.179882	-1.145772
C	4.416696	-0.350135	0.128302
C	2.755075	0.348160	-1.681044
C	4.636173	-0.336817	1.469788
C	-1.321940	-1.542272	-1.888725
C	-2.860000	-2.106505	-0.202696
C	-0.662742	-2.743714	-1.732622
C	-2.238829	-3.325887	-0.006635
C	-1.135260	-3.636548	-0.782420
H	0.968898	2.826429	-0.684243
H	0.260173	1.256431	-1.022823
H	-2.772949	1.557964	0.978428
H	-1.502595	0.351111	0.723079
H	-2.208494	4.031758	0.749964
H	-0.571635	4.514421	0.298977
H	-1.646319	3.792843	-0.903530
H	-3.361758	0.301700	-2.383852
H	-4.031611	0.202757	-0.762882
H	5.101858	-0.787124	-0.584451
H	3.517240	-0.076630	-2.333356
H	1.833615	-0.206559	-1.861640
H	2.589310	1.373857	-2.010116
H	5.484492	-0.739347	2.000207
H	0.199192	-2.973710	-2.343123
H	-2.611226	-4.008817	0.743993
H	-0.632585	-4.583546	-0.642936

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	1.726250
S1	C18	1.704494
F2	C19	1.338427
F3	C20	1.337371
O4	N6	1.360930
O4	C7	1.440184
O5	C9	1.403477
O5	C14	1.401093
N6	C10	1.275641
C7	C9	1.527911
C7	C11	1.514645
C7	C8	1.530142
C8	H24	1.094858
C8	H25	1.088290
C8	C10	1.498530
C9	H27	1.099363
C9	H26	1.099277
C10	C12	1.446725
C11	H30	1.088930
C11	H28	1.090582
C11	H29	1.089940
C12	C13	1.375244
C13	C16	1.421609
C13	C17	1.499131
C14	H32	1.095119
C14	C15	1.508802
C14	H31	1.090971
C15	C19	1.389675
C15	C20	1.387530
C16	H33	1.080936
C16	C18	1.359387
C17	H34	1.089428
C17	H35	1.090604
C17	H36	1.089872
C18	H37	1.078434
C19	C21	1.379265
C20	C22	1.382456
C21	C23	1.386834
C21	H38	1.080990
C22	C23	1.384275
C22	H39	1.080979
C23	H40	1.081177

Total SCF energy

	Value	Units
Total Energy	-1461.17195408	Eh
Nuclear Repulsion	2136.82684998	Eh
Electronic Energy	-3597.99880406	Eh
One Electron Energy	-6250.82728408	Eh
Two Electron Energy	2652.82848002	Eh
Potential Energy	-2917.36294671	Eh
Kinetic Energy	1456.19099262	Eh
Virial Ratio	2.00342054
Dispersion correction	-0.021041731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82133	-4.70034	0.12098
y	7.88938	-8.85996	-0.97058
z	-7.62940	6.31686	-1.31254
μ [Debye]			4.16065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17195408	Eh
Final Single Point Energy	-1461.19299581
Nuclear Repulsion	2136.82684998	Eh
Dispersion correction	-0.021041731	Eh

Report data

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