methiozolin_CONF92_gas

Title:	methiozolin_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375040
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_CONF92_gas
S	3.830214	2.116585	-1.116870
F	-1.961593	-2.431427	-2.482966
F	-3.336534	-1.301060	1.846560
O	0.041033	0.974670	1.729595
O	-0.928498	-0.107281	-0.714919
N	1.369200	0.717337	1.614801
C	-0.423320	1.825818	0.657815
C	0.839893	2.109174	-0.163498
C	-1.469702	1.045692	-0.132764
C	1.854978	1.314338	0.597867
C	-1.031020	3.073885	1.272654
C	3.250323	1.216300	0.236237
C	4.255488	0.480990	0.820915
C	-1.177546	-1.317508	-0.036341
C	-2.569834	-1.832459	-0.306752
C	5.490477	0.668353	0.147264
C	4.089328	-0.408932	2.008382
C	5.413249	1.520668	-0.910669
C	-2.914540	-2.345490	-1.552208
C	-3.596364	-1.786252	0.626277
C	-4.183349	-2.787425	-1.868121
C	-4.884467	-2.214525	0.363054
C	-5.169313	-2.713879	-0.896137
H	1.095628	3.172324	-0.185167
H	0.764282	1.768848	-1.198839
H	-1.846723	1.686519	-0.937478
H	-2.324437	0.824758	0.518369
H	-1.398539	3.747659	0.497145
H	-1.866354	2.826460	1.928851
H	-0.290221	3.614409	1.862230
H	-1.010868	-1.225030	1.037767
H	-0.442386	-2.029850	-0.411652
H	6.406146	0.178322	0.446941
H	3.755928	0.148958	2.883273
H	3.335555	-1.175890	1.830678
H	5.029181	-0.901709	2.253397
H	6.205191	1.823534	-1.576374
H	-4.390387	-3.180574	-2.853629
H	-5.641827	-2.153896	1.132153
H	-6.171031	-3.051762	-1.123318

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	1.725597
S1	C18	1.704006
F2	C19	1.334842
F3	C20	1.338661
O4	N6	1.357728
O4	C7	1.445264
O5	C14	1.409660
O5	C9	1.400412
N6	C10	1.275361
C7	C8	1.533151
C7	C11	1.518222
C7	C9	1.525951
C8	H24	1.093690
C8	C10	1.497277
C8	H25	1.092460
C9	H27	1.096977
C9	H26	1.095613
C10	C12	1.444775
C11	H29	1.090686
C11	H28	1.091080
C11	H30	1.090206
C12	C13	1.375822
C13	C16	1.419193
C13	C17	1.493201
C14	H32	1.090298
C14	H31	1.090890
C14	C15	1.508894
C15	C20	1.387963
C15	C19	1.390390
C16	H33	1.080919
C16	C18	1.360745
C17	H36	1.089121
C17	H34	1.089877
C17	H35	1.089944
C18	H37	1.077990
C19	C21	1.380212
C20	C22	1.382720
C21	C23	1.386466
C21	H38	1.081044
C22	C23	1.384216
C22	H39	1.081103
C23	H40	1.081302

Total SCF energy

	Value	Units
Total Energy	-1461.17250218	Eh
Nuclear Repulsion	2069.79124834	Eh
Electronic Energy	-3530.96375051	Eh
One Electron Energy	-6117.32391924	Eh
Two Electron Energy	2586.36016873	Eh
Potential Energy	-2917.36002434	Eh
Kinetic Energy	1456.18752216	Eh
Virial Ratio	2.00342331
Dispersion correction	-0.019283220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.85958	-6.40361	-0.54403
y	9.06308	-8.73745	0.32563
z	6.05996	-6.54748	-0.48752
μ [Debye]			2.03292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17250218	Eh
Final Single Point Energy	-1461.1917854
Nuclear Repulsion	2069.79124834	Eh
Dispersion correction	-0.019283220	Eh

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