methiozolin_CONF1_octanol

Title:	methiozolin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375038
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_CONF1_octanol
S	3.073923	1.171219	-0.885908
F	-3.660342	-1.285811	0.786136
F	-0.220903	-0.761428	-2.339962
O	-1.185943	0.930052	1.418057
O	-2.097514	1.386061	-1.473605
N	0.009352	0.282425	1.400769
C	-1.119888	2.164687	0.657154
C	0.262033	2.111660	0.000265
C	-2.276452	2.193876	-0.336976
C	0.832677	0.880749	0.632784
C	-1.255812	3.314873	1.640290
C	2.171221	0.387303	0.367118
C	2.887324	-0.647975	0.924516
C	-2.743967	0.135204	-1.501233
C	-1.986343	-0.975965	-0.822545
C	4.164820	-0.784709	0.311973
C	2.460982	-1.541501	2.043923
C	4.399630	0.120777	-0.674570
C	-2.471373	-1.654612	0.284868
C	-0.745060	-1.395819	-1.280751
C	-1.801537	-2.696059	0.895904
C	-0.029158	-2.431816	-0.716020
C	-0.573168	-3.081798	0.381325
H	0.859693	2.996572	0.230357
H	0.221138	2.020728	-1.087508
H	-2.374314	3.223265	-0.695515
H	-3.209890	1.952226	0.187716
H	-2.224186	3.297965	2.144209
H	-0.476196	3.265320	2.401978
H	-1.160050	4.272568	1.127551
H	-2.869170	-0.115233	-2.557280
H	-3.751813	0.211095	-1.083929
H	4.880912	-1.540948	0.604698
H	3.063721	-1.349167	2.934650
H	1.417788	-1.413165	2.313149
H	2.619487	-2.588088	1.778677
H	5.282937	0.220650	-1.287422
H	-2.230025	-3.191725	1.756896
H	0.931271	-2.720179	-1.122330
H	-0.032373	-3.897032	0.843087

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	1.704579
S1	C12	1.731898
F2	C19	1.341988
F3	C20	1.341313
O4	C7	1.451778
O4	N6	1.359577
O5	C9	1.405884
O5	C14	1.408300
N6	C10	1.275012
C7	C11	1.519197
C7	C9	1.525381
C7	C8	1.531019
C8	H24	1.092341
C8	C10	1.496949
C8	H25	1.092333
C9	H26	1.094426
C9	H27	1.097726
C10	C12	1.451126
C11	H30	1.090528
C11	H28	1.091773
C11	H29	1.091066
C12	C13	1.376698
C13	C17	1.494399
C13	C16	1.423342
C14	C15	1.506422
C14	H32	1.093460
C14	H31	1.092534
C15	C19	1.386427
C15	C20	1.388169
C16	H33	1.081838
C16	C18	1.359525
C17	H36	1.091249
C17	H35	1.084991
C17	H34	1.092557
C18	H37	1.079719
C19	C21	1.380818
C20	C22	1.380118
C21	C23	1.386534
C21	H38	1.081940
C22	H39	1.081973
C22	C23	1.386575
C23	H40	1.081799

Solvation input


CPCM Dielectric	-0.02380745Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18915518	Eh
Nuclear Repulsion	2258.58789559	Eh
Electronic Energy	-3719.77705077	Eh
One Electron Energy	-6496.50280465	Eh
Two Electron Energy	2776.72575388	Eh
Potential Energy	-2917.34074230	Eh
Kinetic Energy	1456.15158712	Eh
Virial Ratio	2.00345951
Dispersion correction	-0.025338299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.36957	-3.61292	0.75665
y	6.36123	-6.06998	0.29125
z	9.30705	-9.28236	0.02469
μ [Debye]			2.06176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18915518	Eh
Final Single Point Energy	-1461.21449347
CPCM Dielectric	-0.02380745	Eh
Nuclear Repulsion	2258.58789559	Eh
Dispersion correction	-0.025338299	Eh

Report data

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