methiozolin_CONF89_octanol

Title:	methiozolin_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374935
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_CONF89_octanol
S	3.839966	2.077077	-1.107126
F	-1.994309	-2.194132	-2.540257
F	-3.268969	-1.424554	1.894465
O	-0.001181	1.039825	1.716795
O	-0.911689	-0.068495	-0.745075
N	1.322889	0.737120	1.605854
C	-0.441129	1.885277	0.621344
C	0.846881	2.159804	-0.162819
C	-1.465568	1.098945	-0.186481
C	1.830870	1.326126	0.593882
C	-1.064482	3.135755	1.206995
C	3.227567	1.192649	0.244862
C	4.215582	0.442294	0.843807
C	-1.166290	-1.268701	-0.047133
C	-2.552520	-1.798362	-0.308213
C	5.462101	0.604474	0.181901
C	4.033083	-0.438821	2.034994
C	5.409564	1.452852	-0.881334
C	-2.917820	-2.248338	-1.570789
C	-3.545774	-1.864195	0.658305
C	-4.163755	-2.757564	-1.871291
C	-4.811106	-2.366192	0.417937
C	-5.110323	-2.815094	-0.857874
H	1.125162	3.217036	-0.144988
H	0.782423	1.861351	-1.211840
H	-1.817601	1.731324	-1.007596
H	-2.340132	0.882075	0.438800
H	-0.345067	3.674599	1.824930
H	-1.389970	3.807959	0.412115
H	-1.934405	2.899300	1.822257
H	-1.003694	-1.162313	1.025772
H	-0.428023	-1.990444	-0.400914
H	6.366957	0.101138	0.494192
H	3.288477	-1.215334	1.854249
H	4.971426	-0.927389	2.294817
H	3.694212	0.123023	2.906435
H	6.214468	1.740738	-1.540795
H	-4.389558	-3.103115	-2.871291
H	-5.543771	-2.402889	1.213199
H	-6.093720	-3.213973	-1.066708

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	1.704194
S1	C12	1.727749
F2	C19	1.340029
F3	C20	1.340894
O4	C7	1.452018
O4	N6	1.362754
O5	C14	1.411538
O5	C9	1.407738
N6	C10	1.276346
C7	C8	1.532725
C7	C11	1.515009
C7	C9	1.523278
C8	C10	1.495276
C8	H24	1.093388
C8	H25	1.092554
C9	H26	1.094559
C9	H27	1.096755
C10	C12	1.445819
C11	H29	1.090704
C11	H30	1.091432
C11	H28	1.090759
C12	C13	1.377658
C13	C16	1.420645
C13	C17	1.492848
C14	H31	1.090358
C14	C15	1.506764
C14	H32	1.091381
C15	C20	1.387460
C15	C19	1.389252
C16	H33	1.081498
C16	C18	1.361240
C17	H35	1.089355
C17	H36	1.090831
C17	H34	1.090908
C18	H37	1.079647
C19	C21	1.379118
C20	C22	1.382332
C21	C23	1.387917
C21	H38	1.081847
C22	C23	1.385185
C22	H39	1.081936
C23	H40	1.081566

Solvation input


CPCM Dielectric	-0.02480648Eh
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	-1461.19362644	Eh
Nuclear Repulsion	2070.68483220	Eh
Electronic Energy	-3531.87845864	Eh
One Electron Energy	-6120.16056639	Eh
Two Electron Energy	2588.28210775	Eh
Potential Energy	-2917.34556494	Eh
Kinetic Energy	1456.15193851	Eh
Virial Ratio	2.00346234
Dispersion correction	-0.019273778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77686	-6.40547	-0.62861
y	8.85126	-8.34063	0.51063
z	6.01358	-6.76154	-0.74796
μ [Debye]			2.80214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19362644	Eh
Final Single Point Energy	-1461.21290022
CPCM Dielectric	-0.02480648	Eh
Nuclear Repulsion	2070.6848322	Eh
Dispersion correction	-0.019273778	Eh

Report data

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