methiozolin_CONF225_gas

Title:	methiozolin_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375079
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_CONF225_gas
S	3.080847	0.274114	-1.023431
F	-4.604282	-1.091619	-0.196722
F	-0.118896	-2.279849	-0.776057
O	-0.202223	2.303166	1.946562
O	-1.218629	-0.171576	1.104352
N	1.055717	1.792981	1.986141
C	-0.789517	2.117000	0.642608
C	0.389326	1.677174	-0.230667
C	-1.844750	1.026235	0.746705
C	1.422672	1.419888	0.823496
C	-1.421014	3.428592	0.212747
C	2.717025	0.833335	0.567832
C	3.767660	0.620280	1.429732
C	-2.029386	-1.311410	1.021758
C	-2.347326	-1.679335	-0.406537
C	4.860485	0.001666	0.768338
C	3.775157	0.983735	2.878229
C	4.633850	-0.243815	-0.550922
C	-3.607179	-1.537917	-0.969374
C	-1.350241	-2.127015	-1.265950
C	-3.886582	-1.825995	-2.292281
C	-1.573709	-2.428883	-2.594269
C	-2.855424	-2.274102	-3.100670
H	0.722416	2.462822	-0.915720
H	0.171763	0.790868	-0.829630
H	-2.349329	0.948996	-0.228016
H	-2.606968	1.313421	1.485787
H	-1.866130	3.337787	-0.778724
H	-2.203118	3.740253	0.905986
H	-0.672651	4.219663	0.174649
H	-2.955094	-1.187378	1.593944
H	-1.468205	-2.117078	1.496093
H	5.784858	-0.252589	1.267760
H	3.591595	2.048012	3.024855
H	2.988978	0.461539	3.423426
H	4.733225	0.734279	3.332400
H	5.301187	-0.700640	-1.263706
H	-4.889821	-1.697955	-2.674212
H	-0.759637	-2.778568	-3.213692
H	-3.051115	-2.504170	-4.138844

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	1.703917
S1	C12	1.725460
F2	C19	1.338054
F3	C20	1.334003
O4	N6	1.358038
O4	C7	1.442175
O5	C9	1.398102
O5	C14	1.401203
N6	C10	1.274989
C7	C9	1.521224
C7	C11	1.517841
C7	C8	1.531577
C8	H25	1.091617
C8	C10	1.498419
C8	H24	1.094299
C9	H27	1.099861
C9	H26	1.100294
C10	C12	1.443869
C11	H28	1.090591
C11	H29	1.090596
C11	H30	1.089629
C12	C13	1.375536
C13	C16	1.419293
C13	C17	1.493419
C14	H31	1.095316
C14	H32	1.090421
C14	C15	1.508801
C15	C20	1.390391
C15	C19	1.387088
C16	H33	1.080987
C16	C18	1.360908
C17	H34	1.089899
C17	H36	1.089217
C17	H35	1.089957
C18	H37	1.078002
C19	C21	1.382439
C20	C22	1.380396
C21	H38	1.081089
C21	C23	1.384767
C22	H39	1.081054
C22	C23	1.386792
C23	H40	1.081218

Total SCF energy

	Value	Units
Total Energy	-1461.17184004	Eh
Nuclear Repulsion	2130.44828256	Eh
Electronic Energy	-3591.62012260	Eh
One Electron Energy	-6238.56105630	Eh
Two Electron Energy	2646.94093369	Eh
Potential Energy	-2917.37130981	Eh
Kinetic Energy	1456.19946977	Eh
Virial Ratio	2.00341462
Dispersion correction	-0.020077107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71863	-5.25343	-0.53481
y	11.55737	-11.99142	-0.43405
z	3.47778	-4.99149	-1.51370
μ [Debye]			4.22712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17184004	Eh
Final Single Point Energy	-1461.19191715
Nuclear Repulsion	2130.44828256	Eh
Dispersion correction	-0.020077107	Eh

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