methiozolin_CONF96_water

Title:	methiozolin_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374846
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_CONF96_water
S	2.690779	-0.045797	-0.643690
F	-0.836134	-1.927954	1.237277
F	-2.572164	-0.329174	-2.804096
O	-0.621098	2.731825	1.588271
O	-2.278112	0.732944	0.736400
N	0.354038	1.816730	1.895087
C	-0.948032	2.671832	0.173812
C	0.210706	1.871317	-0.416429
C	-2.286472	1.958448	0.034793
C	0.816312	1.298067	0.822567
C	-1.050035	4.082614	-0.366744
C	1.831460	0.270263	0.821366
C	2.226563	-0.579366	1.830300
C	-2.821153	-0.379451	0.055219
C	-1.773973	-1.111371	-0.741040
C	3.224325	-1.486398	1.382235
C	1.684154	-0.590082	3.220999
C	3.570607	-1.314067	0.076530
C	-0.792272	-1.859795	-0.101848
C	-1.674179	-1.056995	-2.123465
C	0.208947	-2.537060	-0.763543
C	-0.690052	-1.709338	-2.841962
C	0.250264	-2.453488	-2.147830
H	0.931431	2.511228	-0.935645
H	-0.109832	1.106395	-1.124647
H	-2.489207	1.820374	-1.032254
H	-3.083777	2.598064	0.433034
H	-1.827447	4.652952	0.143026
H	-0.103141	4.611052	-0.258061
H	-1.298011	4.056623	-1.428348
H	-3.658270	-0.087606	-0.582999
H	-3.232639	-1.045592	0.815072
H	3.662295	-2.243620	2.017754
H	2.065601	0.247380	3.806807
H	0.597207	-0.515882	3.234931
H	1.970066	-1.507407	3.733669
H	4.300791	-1.867538	-0.494086
H	0.943930	-3.107587	-0.211907
H	-0.663511	-1.634814	-3.920823
H	1.029154	-2.970016	-2.691411

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	1.727632
S1	C18	1.703327
F2	C19	1.341576
F3	C20	1.341402
O4	C7	1.452990
O4	N6	1.372015
O5	C9	1.412155
O5	C14	1.412913
N6	C10	1.277892
C7	C9	1.523045
C7	C11	1.514236
C7	C8	1.527050
C8	C10	1.493481
C8	H24	1.094767
C8	H25	1.090607
C9	H27	1.096996
C9	H26	1.094877
C10	C12	1.444613
C11	H29	1.089801
C11	H30	1.090491
C11	H28	1.090651
C12	C13	1.376925
C13	C17	1.492771
C13	C16	1.420915
C14	H31	1.092365
C14	H32	1.091073
C14	C15	1.505431
C15	C20	1.387088
C15	C19	1.390123
C16	C18	1.361791
C16	H33	1.081243
C17	H34	1.090878
C17	H35	1.089566
C17	H36	1.089064
C18	H37	1.079399
C19	C21	1.378030
C20	C22	1.382134
C21	H38	1.081667
C21	C23	1.387423
C22	H39	1.081758
C22	C23	1.385559
C23	H40	1.081180

Solvation input


CPCM Dielectric	-0.03586204Eh
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	-1461.18291268	Eh
Nuclear Repulsion	2266.83917156	Eh
Electronic Energy	-3728.02208425	Eh
One Electron Energy	-6512.39659745	Eh
Two Electron Energy	2784.37451320	Eh
Potential Energy	-2917.33712008	Eh
Kinetic Energy	1456.15420740	Eh
Virial Ratio	2.00345342
Dispersion correction	-0.025785713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00864	-1.52872	0.47991
y	8.03076	-9.07069	-1.03993
z	2.85032	-5.44635	-2.59604
μ [Debye]			7.21224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18291268	Eh
Final Single Point Energy	-1461.20869839
CPCM Dielectric	-0.03586204	Eh
Nuclear Repulsion	2266.83917156	Eh
Dispersion correction	-0.025785713	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License