methiozolin_CONF124_water

Title:	methiozolin_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374918
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_CONF124_water
S	3.566672	-0.095097	-0.173489
F	-0.744625	-2.299680	-0.498318
F	-5.150758	-0.968887	-1.329632
O	0.097238	2.872962	1.523257
O	-1.968942	0.430404	-0.145745
N	1.354211	2.444768	1.863703
C	-0.404093	2.140354	0.377028
C	0.810512	1.348546	-0.110748
C	-1.495106	1.222010	0.917694
C	1.779187	1.604781	0.999073
C	-0.925684	3.137897	-0.636939
C	3.082313	0.988224	1.083190
C	4.064544	1.118218	2.040883
C	-2.819596	-0.614993	0.276931
C	-2.945124	-1.593651	-0.850782
C	5.202576	0.329079	1.725782
C	3.978249	1.964886	3.267224
C	5.075927	-0.373004	0.565885
C	-1.873552	-2.400239	-1.214251
C	-4.088610	-1.731478	-1.623091
C	-1.914929	-3.300914	-2.256948
C	-4.190693	-2.619697	-2.677099
C	-3.090626	-3.403393	-2.987312
H	1.202344	1.719735	-1.061938
H	0.600091	0.285346	-0.240574
H	-2.303289	1.820236	1.359265
H	-1.079135	0.588477	1.713745
H	-1.279941	2.628333	-1.532245
H	-1.754392	3.720711	-0.232088
H	-0.134510	3.824299	-0.940205
H	-3.798311	-0.228331	0.575214
H	-2.402906	-1.117232	1.157672
H	6.084826	0.290970	2.349633
H	3.878436	3.022973	3.022727
H	3.116037	1.700809	3.880160
H	4.873599	1.844212	3.874586
H	5.794161	-1.039688	0.113164
H	-1.051070	-3.907697	-2.492577
H	-5.109794	-2.693206	-3.242481
H	-3.148391	-4.103273	-3.809473

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	1.703454
S1	C12	1.728418
F2	C19	1.340578
F3	C20	1.340083
O4	N6	1.370852
O4	C7	1.449789
O5	C14	1.412488
O5	C9	1.407858
N6	C10	1.278189
C7	C8	1.529755
C7	C9	1.525118
C7	C11	1.515018
C8	C10	1.495222
C8	H25	1.091570
C8	H24	1.093653
C9	H27	1.099133
C9	H26	1.098189
C10	C12	1.444076
C11	H28	1.089370
C11	H29	1.091024
C11	H30	1.090447
C12	C13	1.377988
C13	C16	1.420263
C13	C17	1.492718
C14	H31	1.093784
C14	H32	1.096166
C14	C15	1.498421
C15	C20	1.386729
C15	C19	1.389590
C16	C18	1.361735
C16	H33	1.081206
C17	H36	1.088624
C17	H34	1.090546
C17	H35	1.090338
C18	H37	1.079483
C19	C21	1.378457
C20	C22	1.382131
C21	C23	1.387875
C21	H38	1.081646
C22	H39	1.081576
C22	C23	1.385842
C23	H40	1.081257

Solvation input


CPCM Dielectric	-0.02805632Eh
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	-1461.18498294	Eh
Nuclear Repulsion	2048.21846623	Eh
Electronic Energy	-3509.40344917	Eh
One Electron Energy	-6074.76646063	Eh
Two Electron Energy	2565.36301146	Eh
Potential Energy	-2917.33067079	Eh
Kinetic Energy	1456.14568785	Eh
Virial Ratio	2.00346071
Dispersion correction	-0.018371806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70155	-8.53692	0.16462
y	10.76015	-12.46723	-1.70708
z	5.98236	-6.99793	-1.01557
μ [Debye]			5.06615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18498294	Eh
Final Single Point Energy	-1461.20335474
CPCM Dielectric	-0.02805632	Eh
Nuclear Repulsion	2048.21846623	Eh
Dispersion correction	-0.018371806	Eh

Report data

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