methiozolin_CONF192_water

Title:	methiozolin_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374898
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_CONF192_water
S	2.770273	0.542766	-0.882361
F	-2.682004	-2.403476	1.015408
F	-0.541171	-0.139620	-2.472626
O	-0.614171	2.684927	1.900572
O	-1.931611	0.855762	0.306758
N	0.332645	1.688569	1.959700
C	-0.914327	2.998571	0.513296
C	0.314530	2.470811	-0.219928
C	-2.168983	2.230732	0.116404
C	0.831116	1.504206	0.797778
C	-1.130859	4.490098	0.388259
C	1.768486	0.439437	0.521267
C	1.973074	-0.740200	1.201267
C	-2.586657	-0.041956	-0.564201
C	-1.676748	-1.223915	-0.739781
C	2.966060	-1.536948	0.568254
C	1.232361	-1.186487	2.418924
C	3.479740	-0.973441	-0.558915
C	-1.724936	-2.342949	0.078365
C	-0.646564	-1.210179	-1.672063
C	-0.838934	-3.398541	-0.021261
C	0.265902	-2.233312	-1.820848
C	0.158464	-3.332871	-0.981897
H	1.054572	3.256240	-0.405187
H	0.078990	2.012227	-1.179039
H	-2.394915	2.455815	-0.933494
H	-3.024931	2.570274	0.714604
H	-1.328728	4.754179	-0.651137
H	-1.980808	4.823669	0.984720
H	-0.245549	5.039135	0.709531
H	-2.788115	0.423517	-1.534095
H	-3.555322	-0.348813	-0.159205
H	3.269487	-2.506244	0.939056
H	1.353486	-2.259518	2.563245
H	1.594138	-0.689869	3.320368
H	0.165929	-0.971894	2.344275
H	4.236736	-1.375851	-1.215071
H	-0.926138	-4.250360	0.639388
H	1.045438	-2.169860	-2.567813
H	0.864579	-4.146530	-1.075778

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	1.704947
S1	C12	1.727549
F2	C19	1.340780
F3	C20	1.340935
O4	C7	1.453616
O4	N6	1.375749
O5	C9	1.408234
O5	C14	1.411932
N6	C10	1.277703
C7	C11	1.512340
C7	C9	1.523569
C7	C8	1.525201
C8	H25	1.088886
C8	C10	1.495631
C8	H24	1.094935
C9	H26	1.097266
C9	H27	1.098080
C10	C12	1.445287
C11	H28	1.090520
C11	H29	1.090618
C11	H30	1.090152
C12	C13	1.376880
C13	C16	1.421807
C13	C17	1.493491
C14	H32	1.093844
C14	C15	1.501929
C14	H31	1.094507
C15	C20	1.389467
C15	C19	1.387055
C16	C18	1.360852
C16	H33	1.081248
C17	H34	1.089447
C17	H35	1.090923
C17	H36	1.090367
C18	H37	1.079591
C19	C21	1.381738
C20	C22	1.378961
C21	H38	1.081507
C21	C23	1.386339
C22	C23	1.387232
C22	H39	1.081508
C23	H40	1.081413

Solvation input


CPCM Dielectric	-0.03491525Eh
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	-1461.18239119	Eh
Nuclear Repulsion	2262.31896279	Eh
Electronic Energy	-3723.50135398	Eh
One Electron Energy	-6503.90571209	Eh
Two Electron Energy	2780.40435810	Eh
Potential Energy	-2917.32963519	Eh
Kinetic Energy	1456.14724400	Eh
Virial Ratio	2.00345786
Dispersion correction	-0.025791135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25887	-0.01598	0.24290
y	8.31808	-8.93821	-0.62013
z	3.35781	-5.70499	-2.34719
μ [Debye]			6.20159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18239119	Eh
Final Single Point Energy	-1461.20818233
CPCM Dielectric	-0.03491525	Eh
Nuclear Repulsion	2262.31896279	Eh
Dispersion correction	-0.025791135	Eh

Report data

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