methiozolin_CONF46_water

Title:	methiozolin_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374861
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_CONF46_water
S	4.290007	1.427150	-0.768722
F	-2.563393	-3.458031	-0.221536
F	-3.942832	0.516464	-2.262238
O	0.285296	0.689174	1.903901
O	-1.161331	-0.138095	-1.297300
N	1.645347	0.692330	2.054289
C	-0.089297	0.944093	0.525212
C	1.244853	1.209398	-0.175660
C	-0.763113	-0.334351	0.039924
C	2.211061	0.969508	0.942477
C	-1.026385	2.135703	0.498149
C	3.644748	1.054770	0.792849
C	4.648516	0.885580	1.721755
C	-1.816198	-1.251350	-1.866284
C	-3.187912	-1.466456	-1.282349
C	5.931008	1.062584	1.138038
C	4.455115	0.559010	3.165436
C	5.891089	1.356739	-0.190647
C	-3.512050	-2.544750	-0.472757
C	-4.208967	-0.548000	-1.492309
C	-4.760184	-2.727107	0.091579
C	-5.475144	-0.678909	-0.961484
C	-5.741192	-1.781880	-0.162178
H	1.324079	2.232564	-0.551677
H	1.424936	0.538432	-1.018147
H	-1.623291	-0.553169	0.686059
H	-0.064475	-1.178971	0.116978
H	-0.545334	3.011874	0.932481
H	-1.302571	2.386508	-0.524139
H	-1.942541	1.933764	1.053305
H	-1.210141	-2.154934	-1.756549
H	-1.893313	-1.052021	-2.935341
H	6.851030	0.971030	1.698713
H	5.417666	0.475163	3.666463
H	3.874992	1.325828	3.679512
H	3.923382	-0.383209	3.300094
H	6.721796	1.536595	-0.856134
H	-4.956635	-3.587229	0.717250
H	-6.234301	0.063700	-1.166871
H	-6.725569	-1.904407	0.268121

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	1.703699
S1	C12	1.730182
F2	C19	1.340576
F3	C20	1.340411
O4	N6	1.368344
O4	C7	1.451236
O5	C9	1.408993
O5	C14	1.411358
N6	C10	1.277883
C7	C8	1.530217
C7	C11	1.516180
C7	C9	1.524451
C8	C10	1.497109
C8	H24	1.092947
C8	H25	1.091975
C9	H26	1.097852
C9	H27	1.098825
C10	C12	1.443993
C11	H28	1.089830
C11	H29	1.088235
C11	H30	1.090101
C12	C13	1.378057
C13	C17	1.492738
C13	C16	1.420156
C14	H32	1.090212
C14	H31	1.093531
C14	C15	1.506270
C15	C19	1.386803
C15	C20	1.389316
C16	H33	1.081286
C16	C18	1.361442
C17	H34	1.088376
C17	H36	1.090252
C17	H35	1.090333
C18	H37	1.079488
C19	C21	1.381871
C20	C22	1.379172
C21	H38	1.081604
C21	C23	1.385721
C22	H39	1.081652
C22	C23	1.387882
C23	H40	1.081281

Solvation input


CPCM Dielectric	-0.02835836Eh
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	-1461.18523657	Eh
Nuclear Repulsion	2029.04658171	Eh
Electronic Energy	-3490.23181829	Eh
One Electron Energy	-6036.33764016	Eh
Two Electron Energy	2546.10582187	Eh
Potential Energy	-2917.32834408	Eh
Kinetic Energy	1456.14310751	Eh
Virial Ratio	2.00346266
Dispersion correction	-0.018809264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.94628	-9.18624	-0.23996
y	6.20659	-6.52047	-0.31388
z	9.12751	-9.96957	-0.84206
μ [Debye]			2.36424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18523657	Eh
Final Single Point Energy	-1461.20404584
CPCM Dielectric	-0.02835836	Eh
Nuclear Repulsion	2029.04658171	Eh
Dispersion correction	-0.018809264	Eh

Report data

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