methiozolin_CONF179_octanol

Title:	methiozolin_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375013
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_CONF179_octanol
S	3.589143	1.172714	-1.047262
F	-4.738676	-1.172670	0.401065
F	-0.740607	-2.533345	-1.615159
O	-0.063468	1.572755	2.168445
O	-1.043334	-0.564079	0.683136
N	1.274090	1.329653	2.135083
C	-0.595855	1.765615	0.830824
C	0.628527	1.600239	-0.077607
C	-1.654902	0.699139	0.613873
C	1.700774	1.334311	0.931985
C	-1.201120	3.154506	0.757306
C	3.091117	1.113023	0.606903
C	4.154719	0.851834	1.442747
C	-1.939921	-1.646812	0.747221
C	-2.700476	-1.851409	-0.538171
C	5.364631	0.707462	0.712959
C	4.078386	0.730912	2.928829
C	5.212434	0.855605	-0.631607
C	-4.057689	-1.594569	-0.674322
C	-2.053773	-2.276212	-1.693184
C	-4.748518	-1.750628	-1.861403
C	-2.691159	-2.458682	-2.903203
C	-4.050741	-2.187718	-2.976709
H	0.836731	2.504880	-0.654176
H	0.533111	0.777351	-0.790053
H	-2.134367	0.868135	-0.359365
H	-2.435878	0.801221	1.380415
H	-2.014858	3.276779	1.474006
H	-0.446465	3.913791	0.966682
H	-1.599260	3.348292	-0.239506
H	-2.636127	-1.527853	1.584239
H	-1.337383	-2.530396	0.966316
H	6.316533	0.500623	1.183476
H	3.405668	-0.072384	3.235368
H	5.063453	0.522874	3.345933
H	3.702385	1.645610	3.391465
H	5.972938	0.792660	-1.395781
H	-5.807801	-1.533130	-1.909992
H	-2.138317	-2.803179	-3.767954
H	-4.572046	-2.319634	-3.915600

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	1.728541
S1	C18	1.705403
F2	C19	1.340970
F3	C20	1.340377
O4	N6	1.359880
O4	C7	1.452536
O5	C9	1.405181
O5	C14	1.407226
N6	C10	1.276529
C7	C8	1.533528
C7	C11	1.516829
C7	C9	1.518558
C8	C10	1.496565
C8	H24	1.092774
C8	H25	1.092624
C9	H26	1.098016
C9	H27	1.099059
C10	C12	1.444888
C11	H28	1.091228
C11	H30	1.090735
C11	H29	1.090805
C12	C13	1.377717
C13	C17	1.492946
C13	C16	1.420324
C14	H32	1.091685
C14	C15	1.507493
C14	H31	1.095195
C15	C20	1.390229
C15	C19	1.387995
C16	H33	1.081798
C16	C18	1.361238
C17	H34	1.091696
C17	H35	1.089776
C17	H36	1.091825
C18	H37	1.079949
C19	C21	1.382303
C20	C22	1.379747
C21	H38	1.082473
C21	C23	1.386307
C22	C23	1.388268
C22	H39	1.082639
C23	H40	1.081978

Solvation input


CPCM Dielectric	-0.02711539Eh
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	-1461.19551145	Eh
Nuclear Repulsion	2068.02608202	Eh
Electronic Energy	-3529.22159348	Eh
One Electron Energy	-6114.68688637	Eh
Two Electron Energy	2585.46529290	Eh
Potential Energy	-2917.31833761	Eh
Kinetic Energy	1456.12282615	Eh
Virial Ratio	2.00348369
Dispersion correction	-0.018793553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.86852	-6.65403	-0.78552
y	11.13583	-11.05990	0.07592
z	5.34321	-7.39335	-2.05013
μ [Debye]			5.58377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19551145	Eh
Final Single Point Energy	-1461.21430501
CPCM Dielectric	-0.02711539	Eh
Nuclear Repulsion	2068.02608202	Eh
Dispersion correction	-0.018793553	Eh

Report data

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