methiozolin_CONF245_water

Title:	methiozolin_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374877
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_CONF245_water
S	2.891692	0.984694	-0.980757
F	-0.450666	-0.449573	-2.222323
F	-3.771994	-2.554458	0.318712
O	-0.616677	2.146786	2.194080
O	-1.810512	0.623015	0.180470
N	0.507127	1.366092	2.128743
C	-0.919588	2.720466	0.894347
C	0.350087	2.452879	0.086013
C	-2.122887	1.988303	0.324533
C	1.056408	1.485644	0.980709
C	-1.230608	4.190961	1.079251
C	2.259926	0.775883	0.614624
C	3.037648	-0.089005	1.353204
C	-2.723712	-0.075392	-0.638605
C	-2.148112	-1.427021	-0.941751
C	4.144013	-0.563542	0.599209
C	2.782384	-0.499350	2.765508
C	4.193270	-0.069286	-0.668737
C	-1.009069	-1.562186	-1.727629
C	-2.681273	-2.612635	-0.457634
C	-0.432498	-2.775774	-2.036900
C	-2.150631	-3.857395	-0.738523
C	-1.018297	-3.928054	-1.533274
H	0.954057	3.354980	-0.048019
H	0.145222	2.050242	-0.907056
H	-2.372672	2.439671	-0.645020
H	-2.993248	2.126173	0.980806
H	-1.441983	4.654383	0.115600
H	-2.100239	4.339846	1.720472
H	-0.381807	4.712614	1.521539
H	-2.895203	0.470285	-1.574578
H	-3.698485	-0.166661	-0.150348
H	4.876956	-1.251808	0.996887
H	1.809170	-0.977941	2.877223
H	3.543599	-1.202788	3.099181
H	2.793660	0.354195	3.444061
H	4.927844	-0.274831	-1.432342
H	0.451424	-2.818117	-2.658672
H	-2.614517	-4.749559	-0.340632
H	-0.587133	-4.891914	-1.765388

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	1.703624
S1	C12	1.728575
F2	C19	1.339568
F3	C20	1.340063
O4	C7	1.452642
O4	N6	1.369922
O5	C9	1.407957
O5	C14	1.411591
N6	C10	1.278274
C7	C11	1.514357
C7	C9	1.519434
C7	C8	1.528752
C8	H24	1.093860
C8	H25	1.090996
C8	C10	1.494963
C9	H26	1.098253
C9	H27	1.098740
C10	C12	1.444380
C11	H29	1.090683
C11	H28	1.089983
C11	H30	1.090048
C12	C13	1.377818
C13	C17	1.492697
C13	C16	1.420471
C14	H31	1.096913
C14	H32	1.094033
C14	C15	1.500038
C15	C19	1.390429
C15	C20	1.387195
C16	C18	1.361764
C16	H33	1.081232
C17	H34	1.090264
C17	H35	1.088858
C17	H36	1.090459
C18	H37	1.079324
C19	C21	1.378724
C20	C22	1.381994
C21	H38	1.081532
C21	C23	1.387281
C22	C23	1.385208
C22	H39	1.081418
C23	H40	1.081113

Solvation input


CPCM Dielectric	-0.03512424Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18552109	Eh
Nuclear Repulsion	2143.80665463	Eh
Electronic Energy	-3604.99217572	Eh
One Electron Energy	-6267.13820815	Eh
Two Electron Energy	2662.14603243	Eh
Potential Energy	-2917.33187305	Eh
Kinetic Energy	1456.14635196	Eh
Virial Ratio	2.00346062
Dispersion correction	-0.019708118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27695	-4.07594	0.20101
y	10.46734	-10.49796	-0.03062
z	6.54320	-8.60396	-2.06076
μ [Debye]			5.26347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18552109	Eh
Final Single Point Energy	-1461.20522921
CPCM Dielectric	-0.03512424	Eh
Nuclear Repulsion	2143.80665463	Eh
Dispersion correction	-0.019708118	Eh

Report data

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