methiozolin_CONF12_water

Title:	methiozolin_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374922
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_CONF12_water
S	3.192558	1.195057	-0.672338
F	-0.228211	-0.795492	-2.347578
F	-3.691235	-1.228447	0.767214
O	-1.211981	0.970412	1.355472
O	-2.081689	1.378719	-1.568046
N	-0.015408	0.319047	1.434318
C	-1.092127	2.176819	0.556735
C	0.294113	2.053332	-0.075026
C	-2.232328	2.227315	-0.453747
C	0.835627	0.863494	0.652630
C	-1.196928	3.362009	1.501405
C	2.177492	0.357710	0.455382
C	2.828860	-0.726739	1.000787
C	-2.753844	0.139213	-1.540011
C	-2.008684	-0.968165	-0.841150
C	4.147046	-0.856007	0.483610
C	2.288996	-1.665216	2.029259
C	4.476984	0.104048	-0.422036
C	-0.773500	-1.415271	-1.289694
C	-2.511202	-1.629567	0.268644
C	-0.082876	-2.463863	-0.717207
C	-1.867179	-2.682195	0.887859
C	-0.646251	-3.098436	0.379548
H	0.899819	2.945867	0.094673
H	0.269551	1.875125	-1.152255
H	-2.272104	3.247553	-0.844146
H	-3.183679	2.045978	0.061533
H	-1.061719	4.297042	0.957738
H	-2.171297	3.394396	1.991824
H	-0.427111	3.309923	2.272297
H	-2.905709	-0.145163	-2.583442
H	-3.749337	0.253216	-1.104261
H	4.820691	-1.647768	0.781346
H	2.740951	-2.650389	1.918756
H	2.524415	-1.312405	3.036085
H	1.210357	-1.773375	1.970907
H	5.407832	0.222161	-0.955865
H	0.873818	-2.772409	-1.116735
H	-2.309559	-3.162034	1.750481
H	-0.123932	-3.921303	0.847903

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	1.703732
S1	C12	1.732992
F2	C19	1.341859
F3	C20	1.342366
O4	C7	1.451814
O4	N6	1.364654
O5	C9	1.408712
O5	C14	1.410303
N6	C10	1.277388
C7	C11	1.519230
C7	C9	1.524363
C7	C8	1.528408
C8	H24	1.091923
C8	C10	1.496140
C8	H25	1.092146
C9	H26	1.093105
C9	H27	1.097026
C10	C12	1.447524
C11	H28	1.090019
C11	H29	1.091309
C11	H30	1.090690
C12	C13	1.377598
C13	C17	1.493301
C13	C16	1.421899
C14	C15	1.506637
C14	H32	1.092649
C14	H31	1.092099
C15	C20	1.386225
C15	C19	1.388083
C16	H33	1.081356
C16	C18	1.360426
C17	H35	1.092518
C17	H36	1.085618
C17	H34	1.089514
C18	H37	1.079538
C19	C21	1.379945
C20	C22	1.380659
C21	H38	1.081705
C21	C23	1.386703
C22	C23	1.386471
C22	H39	1.081694
C23	H40	1.081334

Solvation input


CPCM Dielectric	-0.02880237Eh
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	-1461.18067059	Eh
Nuclear Repulsion	2254.99697577	Eh
Electronic Energy	-3716.17764636	Eh
One Electron Energy	-6489.42448513	Eh
Two Electron Energy	2773.24683876	Eh
Potential Energy	-2917.33731006	Eh
Kinetic Energy	1456.15663947	Eh
Virial Ratio	2.00345020
Dispersion correction	-0.025287441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07665	-3.22260	0.85405
y	6.01366	-5.78503	0.22863
z	8.60523	-8.65575	-0.05052
μ [Debye]			2.25092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18067059	Eh
Final Single Point Energy	-1461.20595803
CPCM Dielectric	-0.02880237	Eh
Nuclear Repulsion	2254.99697577	Eh
Dispersion correction	-0.025287441	Eh

Report data

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