methiozolin_CONF6_octanol

Title:	methiozolin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374951
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_CONF6_octanol
S	3.097760	1.053335	-0.785272
F	-3.323362	-1.425250	1.092511
F	-0.530527	-0.593060	-2.572561
O	-1.235577	1.047419	1.411593
O	-2.286334	1.375931	-1.442343
N	-0.043845	0.390454	1.487385
C	-1.117896	2.224551	0.572519
C	0.229196	2.033920	-0.125592
C	-2.313757	2.283750	-0.371235
C	0.786909	0.882243	0.652839
C	-1.129279	3.440471	1.484691
C	2.118207	0.347261	0.455205
C	2.775565	-0.688334	1.081921
C	-2.907875	0.124670	-1.263221
C	-1.979303	-0.953974	-0.769398
C	4.073070	-0.885752	0.534993
C	2.258752	-1.512889	2.215395
C	4.379941	-0.024810	-0.472893
C	-2.221432	-1.697233	0.375901
C	-0.814388	-1.275748	-1.452712
C	-1.388938	-2.704173	0.821347
C	0.062769	-2.262158	-1.049537
C	-0.239747	-2.980298	0.097045
H	0.858092	2.923498	-0.048374
H	0.141907	1.788338	-1.186622
H	-2.327581	3.282404	-0.816881
H	-3.238740	2.184055	0.212040
H	-0.316456	3.388295	2.210734
H	-1.000944	4.356695	0.907333
H	-2.069635	3.517320	2.033773
H	-3.299257	-0.167548	-2.241466
H	-3.772927	0.211851	-0.600468
H	4.750602	-1.651794	0.887437
H	2.500359	-1.048177	3.175023
H	1.180308	-1.638190	2.183566
H	2.720693	-2.500077	2.210711
H	5.292462	0.026182	-1.047862
H	-1.629441	-3.252878	1.722369
H	0.960319	-2.462353	-1.619634
H	0.430799	-3.759789	0.432670

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	1.704103
S1	C12	1.731141
F2	C19	1.342294
F3	C20	1.341902
O4	C7	1.450356
O4	N6	1.362928
O5	C9	1.404336
O5	C14	1.408564
N6	C10	1.276117
C7	C11	1.520082
C7	C9	1.524552
C7	C8	1.529168
C8	H24	1.092164
C8	C10	1.497785
C8	H25	1.092572
C9	H26	1.093664
C9	H27	1.098063
C10	C12	1.448316
C11	H29	1.090540
C11	H30	1.091635
C11	H28	1.091120
C12	C13	1.377443
C13	C17	1.493904
C13	C16	1.421838
C14	H32	1.093232
C14	C15	1.506513
C14	H31	1.093405
C15	C20	1.388338
C15	C19	1.386640
C16	H33	1.081705
C16	C18	1.360597
C17	H34	1.093260
C17	H35	1.086165
C17	H36	1.089932
C18	H37	1.079761
C19	C21	1.380361
C20	C22	1.380203
C21	C23	1.386181
C21	H38	1.082016
C22	C23	1.386323
C22	H39	1.081982
C23	H40	1.081611

Solvation input


CPCM Dielectric	-0.02408820Eh
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	-1461.19005596	Eh
Nuclear Repulsion	2264.80835583	Eh
Electronic Energy	-3725.99841180	Eh
One Electron Energy	-6508.76011124	Eh
Two Electron Energy	2782.76169944	Eh
Potential Energy	-2917.33960396	Eh
Kinetic Energy	1456.14954800	Eh
Virial Ratio	2.00346153
Dispersion correction	-0.025759594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.48547	-3.55977	0.92570
y	6.70872	-6.44580	0.26292
z	8.91943	-9.00204	-0.08261
μ [Debye]			2.45501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19005596	Eh
Final Single Point Energy	-1461.21581555
CPCM Dielectric	-0.0240882	Eh
Nuclear Repulsion	2264.80835583	Eh
Dispersion correction	-0.025759594	Eh

Report data

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