methiozolin_CONF59_octanol

Title:	methiozolin_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374952
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_CONF59_octanol
S	3.460509	0.718271	-0.997408
F	-4.704069	-1.601048	0.389506
F	-1.086646	-0.957187	-2.518824
O	-0.130832	1.772258	2.130175
O	-2.130528	1.100327	-0.790615
N	1.155950	1.315960	2.136171
C	-0.598826	1.991450	0.775514
C	0.632758	1.708881	-0.091267
C	-1.707265	0.970343	0.544133
C	1.615222	1.267885	0.946437
C	-1.092541	3.420320	0.669993
C	2.963544	0.836301	0.652756
C	3.980341	0.482669	1.512031
C	-3.214412	0.280720	-1.150076
C	-2.907849	-1.193760	-1.063975
C	5.155589	0.119694	0.800633
C	3.891147	0.475898	3.002317
C	5.021254	0.200153	-0.551757
C	-3.652189	-2.075985	-0.292822
C	-1.837510	-1.758086	-1.749152
C	-3.376328	-3.426443	-0.196037
C	-1.510241	-3.096638	-1.684654
C	-2.293610	-3.929326	-0.898384
H	0.987266	2.596724	-0.621880
H	0.458446	0.935615	-0.842890
H	-2.537676	1.150875	1.241483
H	-1.319725	-0.037550	0.748510
H	-1.434056	3.640455	-0.341381
H	-1.924525	3.604110	1.352309
H	-0.292392	4.123009	0.908240
H	-3.467100	0.546632	-2.178521
H	-4.092507	0.514203	-0.539837
H	6.070512	-0.189203	1.287621
H	3.144588	-0.234625	3.359774
H	4.850583	0.204332	3.441237
H	3.605381	1.452969	3.394653
H	5.762110	-0.019927	-1.305716
H	-3.995117	-4.066926	0.418453
H	-0.664111	-3.480493	-2.238935
H	-2.057510	-4.982833	-0.834717

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	1.727410
S1	C18	1.703812
F2	C19	1.340742
F3	C20	1.340758
O4	N6	1.365303
O4	C7	1.449886
O5	C14	1.405622
O5	C9	1.406272
N6	C10	1.276209
C7	C8	1.532303
C7	C9	1.524741
C7	C11	1.515440
C8	H24	1.093385
C8	H25	1.092365
C8	C10	1.495507
C9	H27	1.099002
C9	H26	1.099305
C10	C12	1.445851
C11	H28	1.089940
C11	H29	1.091573
C11	H30	1.091225
C12	C13	1.377420
C13	C17	1.492968
C13	C16	1.420931
C14	H31	1.091906
C14	H32	1.094512
C14	C15	1.508471
C15	C20	1.390524
C15	C19	1.388179
C16	H33	1.081508
C16	C18	1.361425
C17	H34	1.090857
C17	H35	1.089457
C17	H36	1.090989
C18	H37	1.079702
C19	C21	1.381739
C20	C22	1.379488
C21	H38	1.081996
C21	C23	1.385085
C22	H39	1.081900
C22	C23	1.387536
C23	H40	1.081515

Solvation input


CPCM Dielectric	-0.02323504Eh
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	-1461.19377890	Eh
Nuclear Repulsion	2081.64763057	Eh
Electronic Energy	-3542.84140948	Eh
One Electron Energy	-6141.40806608	Eh
Two Electron Energy	2598.56665660	Eh
Potential Energy	-2917.33059958	Eh
Kinetic Energy	1456.13682068	Eh
Virial Ratio	2.00347286
Dispersion correction	-0.019249261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.27034	-8.07596	0.19438
y	7.80613	-8.84366	-1.03752
z	8.79384	-9.81347	-1.01962
μ [Debye]			3.73036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1937789	Eh
Final Single Point Energy	-1461.21302816
CPCM Dielectric	-0.02323504	Eh
Nuclear Repulsion	2081.64763057	Eh
Dispersion correction	-0.019249261	Eh

Report data

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