methiozolin_CONF29_octanol

Title:	methiozolin_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374971
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_CONF29_octanol
S	3.807871	2.135969	0.129874
F	-4.229761	-0.679817	0.776128
F	-1.113566	-1.658139	-2.573417
O	-0.660606	0.329461	0.855442
O	-2.795919	1.312348	-0.950171
N	0.636014	-0.084813	0.840282
C	-0.777818	1.694145	0.379357
C	0.675387	2.156305	0.240583
C	-1.439172	1.688071	-0.996362
C	1.407211	0.878772	0.513326
C	-1.569796	2.476490	1.407449
C	2.842862	0.735662	0.443041
C	3.623626	-0.387375	0.604663
C	-3.142412	0.141550	-1.655788
C	-2.700684	-1.105962	-0.938452
C	5.004912	-0.081753	0.472866
C	3.111190	-1.762394	0.879803
C	5.251464	1.232896	0.220003
C	-3.238987	-1.444139	0.295990
C	-1.679424	-1.927888	-1.386818
C	-2.809548	-2.513054	1.052486
C	-1.201793	-3.010689	-0.672628
C	-1.773994	-3.292861	0.557065
H	0.943928	2.933597	0.961046
H	0.898373	2.548684	-0.755529
H	-0.860226	1.048716	-1.673784
H	-1.377173	2.706546	-1.397553
H	-1.713910	3.505278	1.074187
H	-2.553354	2.039252	1.580497
H	-1.039315	2.505769	2.360100
H	-2.738873	0.161452	-2.671475
H	-4.228989	0.153810	-1.755463
H	5.786182	-0.823952	0.565145
H	2.402886	-2.089250	0.116767
H	3.931772	-2.478154	0.907303
H	2.586744	-1.815338	1.834871
H	6.207558	1.715349	0.081865
H	-3.265859	-2.724590	2.010455
H	-0.396034	-3.613832	-1.069495
H	-1.411134	-4.130980	1.136538

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	1.705176
S1	C12	1.729212
F2	C19	1.340281
F3	C20	1.342005
O4	C7	1.450089
O4	N6	1.361277
O5	C14	1.410220
O5	C9	1.408568
N6	C10	1.276770
C7	C8	1.531227
C7	C11	1.515344
C7	C9	1.526443
C8	C10	1.497346
C8	H24	1.093327
C8	H25	1.093583
C9	H26	1.096747
C9	H27	1.096398
C10	C12	1.444477
C11	H30	1.090785
C11	H28	1.090980
C11	H29	1.090188
C12	C13	1.377289
C13	C17	1.492974
C13	C16	1.420819
C14	H31	1.093096
C14	H32	1.091208
C14	C15	1.505317
C15	C20	1.385484
C15	C19	1.388518
C16	H33	1.081553
C16	C18	1.361260
C17	H35	1.089231
C17	H36	1.090872
C17	H34	1.091216
C18	H37	1.079796
C19	C21	1.378145
C20	C22	1.382265
C21	C23	1.387773
C21	H38	1.081976
C22	C23	1.385345
C22	H39	1.081911
C23	H40	1.081619

Solvation input


CPCM Dielectric	-0.02636303Eh
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	-1461.19134482	Eh
Nuclear Repulsion	2159.27260765	Eh
Electronic Energy	-3620.46395247	Eh
One Electron Energy	-6297.64437086	Eh
Two Electron Energy	2677.18041839	Eh
Potential Energy	-2917.34483668	Eh
Kinetic Energy	1456.15349186	Eh
Virial Ratio	2.00345970
Dispersion correction	-0.021844146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.92037	-6.51313	1.40724
y	3.81608	-3.41755	0.39853
z	4.73993	-5.13312	-0.39319
μ [Debye]			3.84958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19134482	Eh
Final Single Point Energy	-1461.21318897
CPCM Dielectric	-0.02636303	Eh
Nuclear Repulsion	2159.27260765	Eh
Dispersion correction	-0.021844146	Eh

Report data

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