methiozolin_CONF196_gas

Title:	methiozolin_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375087
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_CONF196_gas
S	3.771600	0.323284	-0.668320
F	-0.785120	-2.828846	-0.786658
F	-4.764127	-0.454670	-0.155785
O	-0.114685	2.355185	1.464897
O	-1.163077	-0.123168	0.662575
N	1.130202	1.918284	1.772182
C	-0.443467	2.066077	0.089499
C	0.846942	1.467945	-0.485370
C	-1.598035	1.076985	0.092833
C	1.698168	1.416664	0.746528
C	-0.853536	3.365002	-0.583283
C	3.037561	0.877246	0.791624
C	3.878306	0.721797	1.869300
C	-2.174580	-1.068456	0.882687
C	-2.742984	-1.613082	-0.404319
C	5.119105	0.153738	1.478484
C	3.545104	1.090867	3.277137
C	5.204955	-0.110067	0.146245
C	-1.991839	-2.455141	-1.215656
C	-3.994505	-1.265570	-0.891718
C	-2.436438	-2.931705	-2.432309
C	-4.487552	-1.710805	-2.104197
C	-3.693542	-2.546089	-2.871994
H	1.296452	2.106748	-1.251316
H	0.706228	0.478294	-0.924546
H	-1.945392	0.934226	-0.941298
H	-2.437645	1.506305	0.658801
H	-1.088027	3.199988	-1.635590
H	-1.730720	3.803360	-0.105861
H	-0.044904	4.093805	-0.530114
H	-2.977602	-0.650148	1.498941
H	-1.717089	-1.873214	1.458229
H	5.919240	-0.051704	2.175800
H	4.355302	0.811740	3.949446
H	3.368139	2.161797	3.379356
H	2.632615	0.598544	3.613035
H	6.034444	-0.540065	-0.391499
H	-1.809297	-3.588529	-3.019131
H	-5.470268	-1.405090	-2.435404
H	-4.059077	-2.904198	-3.824482

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	1.725434
S1	C18	1.704645
F2	C19	1.334116
F3	C20	1.338460
O4	N6	1.354640
O4	C7	1.443399
O5	C14	1.401841
O5	C9	1.397913
N6	C10	1.275215
C7	C8	1.534077
C7	C9	1.520310
C7	C11	1.519210
C8	C10	1.498262
C8	H24	1.093984
C8	H25	1.091826
C9	H27	1.099809
C9	H26	1.100211
C10	C12	1.444638
C11	H29	1.090661
C11	H28	1.090672
C11	H30	1.089893
C12	C13	1.375646
C13	C16	1.419511
C13	C17	1.493064
C14	H31	1.095260
C14	C15	1.508670
C14	H32	1.090038
C15	C19	1.389802
C15	C20	1.387309
C16	H33	1.081051
C16	C18	1.360817
C17	H35	1.090255
C17	H34	1.089189
C17	H36	1.089883
C18	H37	1.078016
C19	C21	1.380227
C20	C22	1.382547
C21	C23	1.386482
C21	H38	1.081242
C22	C23	1.384797
C22	H39	1.081152
C23	H40	1.081245

Total SCF energy

	Value	Units
Total Energy	-1461.17296920	Eh
Nuclear Repulsion	2081.73192717	Eh
Electronic Energy	-3542.90489637	Eh
One Electron Energy	-6141.07858625	Eh
Two Electron Energy	2598.17368987	Eh
Potential Energy	-2917.36507490	Eh
Kinetic Energy	1456.19210570	Eh
Virial Ratio	2.00342047
Dispersion correction	-0.019023596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.03537	-6.52268	-0.48731
y	11.14957	-11.66508	-0.51552
z	2.42833	-3.81538	-1.38706
μ [Debye]			3.95995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1729692	Eh
Final Single Point Energy	-1461.1919928
Nuclear Repulsion	2081.73192717	Eh
Dispersion correction	-0.019023596	Eh

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