methiozolin_CONF255_gas

Title:	methiozolin_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375071
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_CONF255_gas
S	2.819230	0.511047	-1.124080
F	-3.938927	-2.241748	0.498119
F	-0.512163	-0.590996	-2.226013
O	-0.467384	2.319134	1.982847
O	-1.795728	0.757080	0.070472
N	0.587995	1.463187	1.968899
C	-0.750397	2.804631	0.654653
C	0.466448	2.362927	-0.163943
C	-2.024558	2.130213	0.165294
C	1.125546	1.437911	0.813074
C	-0.935698	4.308726	0.726571
C	2.275971	0.618114	0.510248
C	3.056595	-0.139239	1.352026
C	-2.749238	0.057661	-0.681387
C	-2.251957	-1.345799	-0.855299
C	4.098248	-0.792570	0.642450
C	2.851600	-0.269848	2.825293
C	4.095405	-0.533675	-0.693625
C	-2.843058	-2.439158	-0.241520
C	-1.112252	-1.611136	-1.604671
C	-2.358391	-3.727805	-0.364400
C	-0.582033	-2.875967	-1.752378
C	-1.218946	-3.934787	-1.123161
H	1.131265	3.194650	-0.416919
H	0.196888	1.864959	-1.096734
H	-2.290566	2.559344	-0.814452
H	-2.854006	2.354890	0.852516
H	-1.770710	4.576265	1.375009
H	-0.039219	4.786697	1.120309
H	-1.130759	4.722318	-0.263421
H	-2.890177	0.526697	-1.666030
H	-3.728821	0.061118	-0.190796
H	4.826236	-1.433065	1.120456
H	1.897185	-0.744118	3.053347
H	3.646600	-0.864274	3.273420
H	2.832106	0.703398	3.315024
H	4.778702	-0.903369	-1.441062
H	-2.862770	-4.544952	0.131934
H	0.311612	-3.022771	-2.342340
H	-0.820159	-4.934490	-1.225628

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	1.725579
S1	C18	1.704511
F2	C19	1.336774
F3	C20	1.336734
O4	N6	1.358920
O4	C7	1.442187
O5	C9	1.395295
O5	C14	1.401307
N6	C10	1.274963
C7	C9	1.522432
C7	C11	1.517172
C7	C8	1.531638
C8	C10	1.498208
C8	H24	1.094414
C8	H25	1.091207
C9	H27	1.100335
C9	H26	1.102187
C10	C12	1.444731
C11	H28	1.090548
C11	H30	1.090500
C11	H29	1.089569
C12	C13	1.375335
C13	C17	1.493184
C13	C16	1.419641
C14	H32	1.095570
C14	C15	1.499078
C14	H31	1.099718
C15	C20	1.389565
C15	C19	1.386203
C16	H33	1.081060
C16	C18	1.360930
C17	H34	1.089885
C17	H35	1.089121
C17	H36	1.089690
C18	H37	1.078068
C19	C21	1.382249
C20	C22	1.379401
C21	H38	1.080960
C21	C23	1.384520
C22	C23	1.386604
C22	H39	1.080837
C23	H40	1.081174

Total SCF energy

	Value	Units
Total Energy	-1461.17126596	Eh
Nuclear Repulsion	2153.42785119	Eh
Electronic Energy	-3614.59911714	Eh
One Electron Energy	-6284.77603116	Eh
Two Electron Energy	2670.17691401	Eh
Potential Energy	-2917.36669681	Eh
Kinetic Energy	1456.19543085	Eh
Virial Ratio	2.00341701
Dispersion correction	-0.020013929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46923	-5.45813	0.01110
y	11.27489	-11.44641	-0.17152
z	6.20948	-7.34272	-1.13325
μ [Debye]			2.91343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17126596	Eh
Final Single Point Energy	-1461.19127989
Nuclear Repulsion	2153.42785119	Eh
Dispersion correction	-0.020013929	Eh

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