methiozolin_CONF69_gas

Title:	methiozolin_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375045
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_CONF69_gas
S	3.469218	0.738601	-1.163374
F	-1.252454	-0.992767	-2.410364
F	-4.836547	-1.523268	0.553794
O	-0.012976	1.589559	2.135820
O	-2.207454	1.093291	-0.667106
N	1.305674	1.263085	2.081678
C	-0.535488	1.840329	0.813173
C	0.603547	1.429514	-0.125287
C	-1.760987	0.949793	0.654987
C	1.694680	1.174523	0.869483
C	-0.873787	3.317019	0.703246
C	3.053475	0.841403	0.509230
C	4.136850	0.578075	1.315219
C	-3.316897	0.310383	-1.009854
C	-3.053678	-1.174040	-0.926543
C	5.295771	0.294928	0.546219
C	4.116698	0.585923	2.808481
C	5.085908	0.343390	-0.797630
C	-2.009562	-1.767220	-1.627492
C	-3.811256	-2.030387	-0.140038
C	-1.717800	-3.114288	-1.557487
C	-3.564731	-3.386426	-0.036767
C	-2.507020	-3.921020	-0.751907
H	0.864082	2.217390	-0.835650
H	0.382482	0.535869	-0.714651
H	-2.539740	1.241617	1.375088
H	-1.480217	-0.088231	0.880302
H	-1.601318	3.609346	1.460928
H	0.019965	3.926577	0.842119
H	-1.291323	3.544216	-0.276785
H	-3.569383	0.582029	-2.036483
H	-4.183443	0.563829	-0.389849
H	6.254769	0.062922	0.987829
H	3.400871	-0.135377	3.202283
H	5.101198	0.345591	3.207597
H	3.815438	1.557899	3.199079
H	5.800269	0.168290	-1.585908
H	-0.890554	-3.518702	-2.123815
H	-4.189655	-4.002619	0.594466
H	-2.294867	-4.978904	-0.682626

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	1.726562
S1	C18	1.704009
F2	C19	1.336368
F3	C20	1.337832
O4	N6	1.359542
O4	C7	1.444057
O5	C14	1.400459
O5	C9	1.402802
N6	C10	1.276160
C7	C11	1.518928
C7	C8	1.531952
C7	C9	1.523130
C8	H24	1.092356
C8	C10	1.498385
C8	H25	1.093079
C9	H26	1.100074
C9	H27	1.098678
C10	C12	1.444671
C11	H29	1.090706
C11	H30	1.089227
C11	H28	1.090339
C12	C13	1.375740
C13	C17	1.493419
C13	C16	1.419377
C14	H31	1.091562
C14	H32	1.095237
C14	C15	1.509880
C15	C19	1.390457
C15	C20	1.387748
C16	H33	1.080983
C16	C18	1.361000
C17	H34	1.089845
C17	H35	1.089171
C17	H36	1.089982
C18	H37	1.078125
C19	C21	1.380079
C20	C22	1.382129
C21	H38	1.081025
C21	C23	1.386594
C22	H39	1.081055
C22	C23	1.384185
C23	H40	1.081169

Total SCF energy

	Value	Units
Total Energy	-1461.17291901	Eh
Nuclear Repulsion	2079.51839205	Eh
Electronic Energy	-3540.69131106	Eh
One Electron Energy	-6136.41401905	Eh
Two Electron Energy	2595.72270798	Eh
Potential Energy	-2917.35780971	Eh
Kinetic Energy	1456.18489070	Eh
Virial Ratio	2.00342541
Dispersion correction	-0.019352986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.22718	-9.31433	-0.08715
y	7.74896	-8.54149	-0.79253
z	8.35873	-9.08818	-0.72945
μ [Debye]			2.74679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17291901	Eh
Final Single Point Energy	-1461.192272
Nuclear Repulsion	2079.51839205	Eh
Dispersion correction	-0.019352986	Eh

Report data

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