methiozolin_CONF259_octanol

Title:	methiozolin_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374975
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_CONF259_octanol
S	3.672822	0.547673	2.087629
F	-4.432115	-1.564485	0.582985
F	-0.871293	-1.180639	-2.428090
O	-0.278960	2.269680	1.784795
O	-2.129813	1.060120	-1.060417
N	0.945494	1.675567	1.912691
C	-0.700254	2.259338	0.400276
C	0.565939	1.864530	-0.364578
C	-1.774385	1.179880	0.294742
C	1.444414	1.430374	0.764092
C	-1.225264	3.635459	0.047736
C	2.754679	0.830236	0.648111
C	3.434480	0.417631	-0.475208
C	-3.116732	0.094014	-1.322145
C	-2.690545	-1.306816	-0.962739
C	4.706856	-0.125987	-0.139556
C	2.952996	0.487647	-1.891675
C	4.966973	-0.116387	1.194652
C	-3.361492	-2.086256	-0.031880
C	-1.571822	-1.897030	-1.537760
C	-2.987998	-3.375361	0.296162
C	-1.146380	-3.175805	-1.244870
C	-1.873102	-3.915624	-0.323148
H	1.016297	2.703716	-0.901916
H	0.388697	1.075097	-1.092942
H	-2.643675	1.454497	0.908716
H	-1.378105	0.234257	0.690196
H	-1.542810	3.670562	-0.994191
H	-2.082482	3.905249	0.667001
H	-0.451283	4.391928	0.183540
H	-3.323170	0.152466	-2.392610
H	-4.049813	0.344443	-0.808202
H	5.397976	-0.507358	-0.878822
H	2.683727	1.500722	-2.189958
H	3.734286	0.148431	-2.570649
H	2.081564	-0.146725	-2.060122
H	5.855410	-0.470426	1.696162
H	-3.558206	-3.940283	1.021437
H	-0.269546	-3.584951	-1.728842
H	-1.563097	-4.923548	-0.082959

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	1.730619
S1	C18	1.706813
F2	C19	1.340350
F3	C20	1.340390
O4	C7	1.447235
O4	N6	1.366973
O5	C14	1.405657
O5	C9	1.406104
N6	C10	1.276057
C7	C8	1.531052
C7	C11	1.514473
C7	C9	1.526475
C8	H24	1.093521
C8	H25	1.088638
C8	C10	1.494693
C9	H27	1.098920
C9	H26	1.099110
C10	C12	1.445826
C11	H29	1.091375
C11	H28	1.089807
C11	H30	1.090750
C12	C13	1.376306
C13	C16	1.423771
C13	C17	1.497701
C14	H32	1.094300
C14	H31	1.091755
C14	C15	1.507691
C15	C20	1.389440
C15	C19	1.387154
C16	H33	1.081483
C16	C18	1.359362
C17	H35	1.089260
C17	H36	1.090961
C17	H34	1.089862
C18	H37	1.079896
C19	C21	1.381630
C20	C22	1.379149
C21	H38	1.081803
C21	C23	1.385071
C22	C23	1.387454
C22	H39	1.081881
C23	H40	1.081529

Solvation input


CPCM Dielectric	-0.02588673Eh
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	-1461.19342095	Eh
Nuclear Repulsion	2107.28669449	Eh
Electronic Energy	-3568.48011544	Eh
One Electron Energy	-6192.46386565	Eh
Two Electron Energy	2623.98375022	Eh
Potential Energy	-2917.34635301	Eh
Kinetic Energy	1456.15293206	Eh
Virial Ratio	2.00346151
Dispersion correction	-0.020090735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19895	-5.04793	0.15102
y	8.11561	-9.41808	-1.30247
z	-8.37193	6.46986	-1.90207
μ [Debye]			5.87211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19342095	Eh
Final Single Point Energy	-1461.21351168
CPCM Dielectric	-0.02588673	Eh
Nuclear Repulsion	2107.28669449	Eh
Dispersion correction	-0.020090735	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License