methiozolin_CONF99_octanol

Title:	methiozolin_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374932
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_CONF99_octanol
S	2.363337	0.419376	-1.337764
F	-2.351524	-0.309081	-2.618441
F	-1.032093	-2.150917	1.475880
O	-0.554831	2.322982	2.060811
O	-2.320227	0.504613	1.063216
N	0.499380	1.462224	1.956274
C	-1.135377	2.584811	0.756990
C	-0.103439	2.008346	-0.212263
C	-2.472132	1.854995	0.697006
C	0.774088	1.245995	0.728683
C	-1.340333	4.077778	0.606128
C	1.842932	0.368436	0.309345
C	2.554748	-0.561421	1.033114
C	-2.852869	-0.479326	0.204351
C	-1.757465	-1.204214	-0.532068
C	3.517754	-1.221548	0.223919
C	2.343335	-0.881939	2.475874
C	3.526822	-0.796053	-1.069438
C	-1.532615	-1.091249	-1.896485
C	-0.859813	-2.012101	0.153682
C	-0.501679	-1.733811	-2.553512
C	0.190718	-2.674253	-0.445778
C	0.362591	-2.525075	-1.813146
H	0.464027	2.790686	-0.725954
H	-0.544900	1.375271	-0.982883
H	-2.882528	1.964617	-0.313386
H	-3.178823	2.338309	1.383400
H	-1.786726	4.301211	-0.363959
H	-2.003792	4.473073	1.376851
H	-0.390366	4.609601	0.664717
H	-3.570950	-0.053982	-0.500032
H	-3.413279	-1.191082	0.815977
H	4.177511	-1.992036	0.599430
H	1.289252	-1.040858	2.704256
H	2.888524	-1.784462	2.750100
H	2.688074	-0.076635	3.126542
H	4.162443	-1.132440	-1.874885
H	-0.372933	-1.607157	-3.620119
H	0.860213	-3.285418	0.144532
H	1.183702	-3.027285	-2.306021

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	1.728116
S1	C18	1.703809
F2	C19	1.342989
F3	C20	1.340581
O4	C7	1.451047
O4	N6	1.364988
O5	C14	1.410494
O5	C9	1.407379
N6	C10	1.276401
C7	C9	1.524186
C7	C11	1.514502
C7	C8	1.528614
C8	H24	1.094510
C8	C10	1.495531
C8	H25	1.090654
C9	H27	1.097334
C9	H26	1.096054
C10	C12	1.445123
C11	H30	1.090278
C11	H28	1.090989
C11	H29	1.091077
C12	C13	1.376647
C13	C17	1.492978
C13	C16	1.420544
C14	H32	1.093043
C14	C15	1.505884
C14	H31	1.092114
C15	C20	1.388781
C15	C19	1.387427
C16	H33	1.081637
C16	C18	1.361580
C17	H36	1.091205
C17	H34	1.090186
C17	H35	1.089486
C18	H37	1.079776
C19	C21	1.381086
C20	C22	1.378917
C21	H38	1.081789
C21	C23	1.386075
C22	H39	1.081763
C22	C23	1.386178
C23	H40	1.081371

Solvation input


CPCM Dielectric	-0.02970213Eh
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	-1461.18926313	Eh
Nuclear Repulsion	2273.18270546	Eh
Electronic Energy	-3734.37196858	Eh
One Electron Energy	-6525.00998970	Eh
Two Electron Energy	2790.63802111	Eh
Potential Energy	-2917.34424134	Eh
Kinetic Energy	1456.15497822	Eh
Virial Ratio	2.00345725
Dispersion correction	-0.026260296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.50736	-2.32825	0.17911
y	8.45690	-8.83029	-0.37338
z	3.86866	-6.26022	-2.39157
μ [Debye]			6.16934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18926313	Eh
Final Single Point Energy	-1461.21552342
CPCM Dielectric	-0.02970213	Eh
Nuclear Repulsion	2273.18270546	Eh
Dispersion correction	-0.026260296	Eh

Report data

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