methiozolin_CONF2_octanol

Title:	methiozolin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374998
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_CONF2_octanol
S	3.104904	1.204804	-0.841583
F	-0.184049	-0.802177	-2.308979
F	-3.686850	-1.241773	0.760407
O	-1.184422	0.934768	1.407328
O	-2.058272	1.379803	-1.494044
N	0.010238	0.285170	1.396818
C	-1.113459	2.168088	0.645885
C	0.275404	2.118889	0.004617
C	-2.256790	2.191691	-0.363474
C	0.840149	0.885006	0.637236
C	-1.266920	3.320326	1.623901
C	2.180253	0.393639	0.379127
C	2.885749	-0.656388	0.922377
C	-2.713568	0.133954	-1.531953
C	-1.984714	-0.980455	-0.827794
C	4.171688	-0.782925	0.326261
C	2.439008	-1.573603	2.014334
C	4.424329	0.145867	-0.633864
C	-0.742708	-1.424726	-1.260205
C	-2.500536	-1.640886	0.276743
C	-0.059167	-2.473964	-0.680193
C	-1.862953	-2.693365	0.902966
C	-0.636236	-3.109181	0.408800
H	0.870311	3.003427	0.242831
H	0.245795	2.029506	-1.083685
H	-2.351481	3.219319	-0.726983
H	-3.196681	1.949460	0.148477
H	-2.241502	3.300245	2.115467
H	-0.496644	3.277545	2.395354
H	-1.169856	4.276682	1.108944
H	-2.812581	-0.121303	-2.589226
H	-3.731223	0.220225	-1.142366
H	4.880659	-1.548471	0.611896
H	3.026895	-1.401542	2.919005
H	1.391804	-1.448116	2.268941
H	2.599626	-2.614635	1.729410
H	5.317569	0.258980	-1.229815
H	0.901359	-2.783782	-1.069922
H	-2.316219	-3.175190	1.759082
H	-0.121382	-3.934705	0.881584

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	1.704517
S1	C12	1.732946
F2	C19	1.341489
F3	C20	1.341851
O4	C7	1.451175
O4	N6	1.359890
O5	C9	1.405973
O5	C14	1.408187
N6	C10	1.274959
C7	C11	1.519118
C7	C9	1.525309
C7	C8	1.530551
C8	H24	1.092276
C8	C10	1.497201
C8	H25	1.092368
C9	H26	1.094132
C9	H27	1.097344
C10	C12	1.450497
C11	H30	1.090513
C11	H28	1.091719
C11	H29	1.091006
C12	C13	1.376736
C13	C17	1.494400
C13	C16	1.423027
C14	C15	1.506312
C14	H32	1.093088
C14	H31	1.092147
C15	C20	1.386450
C15	C19	1.388141
C16	H33	1.081798
C16	C18	1.359530
C17	H36	1.091205
C17	H35	1.084992
C17	H34	1.092541
C18	H37	1.079736
C19	C21	1.380052
C20	C22	1.380717
C21	H38	1.081890
C21	C23	1.386512
C22	C23	1.386340
C22	H39	1.081915
C23	H40	1.081707

Solvation input


CPCM Dielectric	-0.02389098Eh
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	-1461.18933882	Eh
Nuclear Repulsion	2256.48575662	Eh
Electronic Energy	-3717.67509544	Eh
One Electron Energy	-6492.31833401	Eh
Two Electron Energy	2774.64323856	Eh
Potential Energy	-2917.34620259	Eh
Kinetic Energy	1456.15686377	Eh
Virial Ratio	2.00345600
Dispersion correction	-0.025237695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19396	-3.46332	0.73064
y	6.22467	-5.94857	0.27610
z	9.10715	-9.09281	0.01434
μ [Debye]			1.98564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18933882	Eh
Final Single Point Energy	-1461.21457651
CPCM Dielectric	-0.02389098	Eh
Nuclear Repulsion	2256.48575662	Eh
Dispersion correction	-0.025237695	Eh

Report data

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