methiozolin_CONF245_octanol

Title:	methiozolin_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374986
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_CONF245_octanol
S	2.929768	1.021423	-0.973562
F	-0.479636	-0.488815	-2.312647
F	-3.740982	-2.513828	0.368962
O	-0.624355	2.112104	2.182230
O	-1.786291	0.636218	0.126738
N	0.496784	1.336196	2.103063
C	-0.919009	2.717818	0.896413
C	0.357994	2.474270	0.088831
C	-2.115153	1.990890	0.303737
C	1.060042	1.488052	0.967899
C	-1.237115	4.182501	1.116482
C	2.271412	0.787501	0.606620
C	3.037325	-0.086504	1.346403
C	-2.710793	-0.066000	-0.672041
C	-2.145794	-1.425664	-0.960625
C	4.154646	-0.551937	0.602509
C	2.759576	-0.512810	2.749996
C	4.221922	-0.043509	-0.658637
C	-1.026491	-1.584423	-1.770072
C	-2.667655	-2.596161	-0.428926
C	-0.458486	-2.807857	-2.056883
C	-2.144592	-3.849050	-0.686324
C	-1.032019	-3.943944	-1.505725
H	0.958817	3.382008	-0.022860
H	0.160721	2.091556	-0.913992
H	-2.370954	2.464683	-0.654635
H	-2.987559	2.104318	0.963267
H	-1.447057	4.672231	0.165084
H	-2.109075	4.312785	1.759054
H	-0.392899	4.696902	1.576431
H	-2.892342	0.467742	-1.613874
H	-3.681362	-0.147387	-0.172163
H	4.881128	-1.247009	1.000843
H	1.794452	-1.013437	2.837147
H	3.528400	-1.202284	3.096641
H	2.735739	0.335734	3.434743
H	4.967810	-0.240800	-1.413611
H	0.410663	-2.869678	-2.697941
H	-2.598703	-4.729232	-0.251655
H	-0.606181	-4.914743	-1.719596

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	1.703796
S1	C12	1.727752
F2	C19	1.339326
F3	C20	1.339938
O4	C7	1.451563
O4	N6	1.365743
O5	C9	1.405210
O5	C14	1.409206
N6	C10	1.276290
C7	C11	1.514899
C7	C9	1.520016
C7	C8	1.530438
C8	H24	1.094281
C8	H25	1.091348
C8	C10	1.496081
C9	H26	1.099268
C9	H27	1.099517
C10	C12	1.445238
C11	H29	1.090957
C11	H28	1.090445
C11	H30	1.090350
C12	C13	1.377602
C13	C17	1.492968
C13	C16	1.420708
C14	H31	1.097675
C14	H32	1.094763
C14	C15	1.500397
C15	C19	1.390413
C15	C20	1.387482
C16	C18	1.361438
C16	H33	1.081467
C17	H34	1.090728
C17	H35	1.089324
C17	H36	1.090630
C18	H37	1.079471
C19	C21	1.379014
C20	C22	1.381875
C21	H38	1.081757
C21	C23	1.386870
C22	C23	1.385006
C22	H39	1.081607
C23	H40	1.081448

Solvation input


CPCM Dielectric	-0.02883016Eh
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	-1461.19507546	Eh
Nuclear Repulsion	2141.38194329	Eh
Electronic Energy	-3602.57701875	Eh
One Electron Energy	-6262.05480085	Eh
Two Electron Energy	2659.47778210	Eh
Potential Energy	-2917.33866702	Eh
Kinetic Energy	1456.14359156	Eh
Virial Ratio	2.00346908
Dispersion correction	-0.019567763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.14879	-4.00495	0.14384
y	10.43185	-10.44089	-0.00903
z	6.79216	-8.63090	-1.83874
μ [Debye]			4.68804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19507546	Eh
Final Single Point Energy	-1461.21464322
CPCM Dielectric	-0.02883016	Eh
Nuclear Repulsion	2141.38194329	Eh
Dispersion correction	-0.019567763	Eh

Report data

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