methiozolin_CONF6_gas

Title:	methiozolin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375052
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_CONF6_gas
S	2.986201	0.800856	-0.942605
F	-3.263416	-1.459860	1.034940
F	-0.512160	-0.468435	-2.618551
O	-1.233794	1.024198	1.452032
O	-2.338560	1.432389	-1.408753
N	-0.054196	0.351695	1.497205
C	-1.121883	2.194152	0.611799
C	0.197216	1.984589	-0.133801
C	-2.351109	2.272781	-0.292955
C	0.760207	0.830830	0.639804
C	-1.080301	3.410825	1.526067
C	2.073681	0.271023	0.422692
C	2.742858	-0.697125	1.133846
C	-2.902671	0.151722	-1.280899
C	-1.939109	-0.908921	-0.816344
C	4.001641	-0.990401	0.546569
C	2.231499	-1.361652	2.369179
C	4.265505	-0.263392	-0.573659
C	-2.158288	-1.680183	0.315058
C	-0.770517	-1.181848	-1.515468
C	-1.292252	-2.670356	0.733506
C	0.136869	-2.148528	-1.132893
C	-0.141209	-2.897935	-0.001590
H	0.845485	2.862591	-0.086835
H	0.064231	1.731034	-1.188281
H	-2.408958	3.292994	-0.683630
H	-3.248448	2.116413	0.322450
H	-0.256170	3.331266	2.235551
H	-0.940100	4.325976	0.949324
H	-2.004172	3.508274	2.098288
H	-3.269067	-0.113539	-2.275449
H	-3.774394	0.173474	-0.620450
H	4.687694	-1.719609	0.954527
H	1.985326	-0.633496	3.142090
H	1.314413	-1.915680	2.172019
H	2.973725	-2.049630	2.772307
H	5.147190	-0.298284	-1.193099
H	-1.514256	-3.240065	1.624982
H	1.038799	-2.304287	-1.708039
H	0.552832	-3.665498	0.312670

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	1.704513
S1	C12	1.725529
F2	C19	1.337191
F3	C20	1.338842
O4	C7	1.444752
O4	N6	1.358585
O5	C9	1.396933
O5	C14	1.405232
N6	C10	1.275915
C7	C11	1.522468
C7	C9	1.528319
C7	C8	1.529659
C8	H24	1.092404
C8	C10	1.498861
C8	H25	1.092659
C9	H26	1.093987
C9	H27	1.099269
C10	C12	1.444208
C11	H29	1.090775
C11	H30	1.091087
C11	H28	1.090362
C12	C13	1.375081
C13	C17	1.493028
C13	C16	1.419662
C14	H32	1.093877
C14	C15	1.506395
C14	H31	1.092584
C15	C20	1.388838
C15	C19	1.386707
C16	H33	1.081130
C16	C18	1.361278
C17	H34	1.090048
C17	H35	1.089434
C17	H36	1.089369
C18	H37	1.078096
C19	C21	1.380420
C20	C22	1.379921
C21	C23	1.384579
C21	H38	1.081010
C22	C23	1.385202
C22	H39	1.080986
C23	H40	1.081483

Total SCF energy

	Value	Units
Total Energy	-1461.16932691	Eh
Nuclear Repulsion	2281.32462559	Eh
Electronic Energy	-3742.49395250	Eh
One Electron Energy	-6540.63388114	Eh
Two Electron Energy	2798.13992864	Eh
Potential Energy	-2917.38004712	Eh
Kinetic Energy	1456.21072021	Eh
Virial Ratio	2.00340514
Dispersion correction	-0.026390974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.51426	-3.93112	0.58314
y	7.10114	-6.92373	0.17741
z	9.74859	-9.72932	0.01927
μ [Debye]			1.55008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16932691	Eh
Final Single Point Energy	-1461.19571789
Nuclear Repulsion	2281.32462559	Eh
Dispersion correction	-0.026390974	Eh

Report data

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