methiozolin_CONF21_water

Title:	methiozolin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374888
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_CONF21_water
S	2.556638	-1.046958	1.535018
F	-3.635653	-1.205970	0.634297
F	-0.125025	-0.632307	-2.408524
O	-1.255578	1.012306	1.405345
O	-2.018890	1.502704	-1.554666
N	-0.083646	0.315997	1.440580
C	-1.107673	2.233081	0.631914
C	0.297467	2.118631	0.033658
C	-2.217700	2.303385	-0.412392
C	0.785637	0.867175	0.685123
C	-1.241232	3.400603	1.594606
C	2.094465	0.274391	0.520016
C	3.075755	0.574395	-0.396372
C	-2.672805	0.253672	-1.604573
C	-1.928654	-0.871032	-0.934956
C	4.202535	-0.283860	-0.250842
C	3.018207	1.632758	-1.452727
C	4.062717	-1.197312	0.746562
C	-2.440583	-1.573349	0.145031
C	-0.679168	-1.287557	-1.375194
C	-1.789872	-2.632648	0.745794
C	0.020080	-2.337489	-0.817476
C	-0.550716	-3.010233	0.251991
H	0.926621	2.971749	0.294659
H	0.300903	2.037600	-1.053260
H	-2.264397	3.337367	-0.765073
H	-3.181087	2.086810	0.066082
H	-1.084509	4.345037	1.073086
H	-2.231917	3.429004	2.052112
H	-0.498680	3.331087	2.390403
H	-2.790210	0.017781	-2.664357
H	-3.682255	0.332190	-1.193466
H	5.081421	-0.212389	-0.876574
H	2.846408	2.625216	-1.037045
H	3.958477	1.667343	-2.000620
H	2.226168	1.438366	-2.176965
H	4.771723	-1.950105	1.056722
H	-2.240097	-3.145252	1.585256
H	0.990882	-2.616351	-1.203997
H	-0.021961	-3.835491	0.708767

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	1.729103
S1	C18	1.706617
F2	C19	1.342587
F3	C20	1.343204
O4	C7	1.452709
O4	N6	1.363639
O5	C9	1.409044
O5	C14	1.410736
N6	C10	1.276779
C7	C11	1.519119
C7	C9	1.525673
C7	C8	1.531479
C8	H24	1.091681
C8	C10	1.492936
C8	H25	1.089940
C9	H26	1.093473
C9	H27	1.097250
C10	C12	1.446266
C11	H28	1.090184
C11	H29	1.091593
C11	H30	1.090646
C12	C13	1.375754
C13	C17	1.496439
C13	C16	1.423873
C14	C15	1.505691
C14	H32	1.092778
C14	H31	1.092049
C15	C19	1.386251
C15	C20	1.388711
C16	H33	1.081244
C16	C18	1.359691
C17	H34	1.089623
C17	H35	1.088802
C17	H36	1.090704
C18	H37	1.079623
C19	C21	1.380744
C20	C22	1.379259
C21	C23	1.386333
C21	H38	1.081740
C22	H39	1.081489
C22	C23	1.386417
C23	H40	1.081331

Solvation input


CPCM Dielectric	-0.03090546Eh
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	-1461.18127739	Eh
Nuclear Repulsion	2268.26809503	Eh
Electronic Energy	-3729.44937242	Eh
One Electron Energy	-6515.97250956	Eh
Two Electron Energy	2786.52313714	Eh
Potential Energy	-2917.33869347	Eh
Kinetic Energy	1456.15741608	Eh
Virial Ratio	2.00345008
Dispersion correction	-0.025584236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.47471	-5.44607	1.02864
y	16.74629	-15.79759	0.94870
z	-2.19277	1.38342	-0.80934
μ [Debye]			4.10888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18127739	Eh
Final Single Point Energy	-1461.20686162
CPCM Dielectric	-0.03090546	Eh
Nuclear Repulsion	2268.26809503	Eh
Dispersion correction	-0.025584236	Eh

Report data

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