methiozolin_CONF5_octanol

Title:	methiozolin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374961
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_CONF5_octanol
S	3.148570	1.229024	-0.780081
F	-0.185027	-0.837910	-2.295263
F	-3.706985	-1.223990	0.759500
O	-1.192998	0.943111	1.367886
O	-2.025767	1.361498	-1.523408
N	-0.004197	0.282283	1.367181
C	-1.102910	2.178797	0.612939
C	0.296866	2.126044	-0.004203
C	-2.224566	2.208677	-0.418975
C	0.842336	0.882786	0.626481
C	-1.270817	3.328445	1.591095
C	2.185027	0.387840	0.389277
C	2.873101	-0.675685	0.928634
C	-2.707622	0.129096	-1.537089
C	-1.995860	-0.990855	-0.824162
C	4.177647	-0.787755	0.371116
C	2.393231	-1.619681	1.983053
C	4.460281	0.163577	-0.557902
C	-0.757209	-1.451480	-1.248389
C	-2.524266	-1.639984	0.281112
C	-0.088413	-2.505334	-0.659847
C	-1.901393	-2.695892	0.916050
C	-0.677286	-3.127930	0.430026
H	0.893050	3.004715	0.251927
H	0.285366	2.046161	-1.093761
H	-2.282617	3.229188	-0.809689
H	-3.181729	2.005197	0.078478
H	-0.508474	3.286948	2.370172
H	-1.172184	4.286269	1.079380
H	-2.250254	3.303231	2.072431
H	-2.822288	-0.140354	-2.589596
H	-3.719285	0.242520	-1.139375
H	4.877543	-1.560165	0.660673
H	2.959842	-1.477084	2.906372
H	1.340897	-1.493496	2.215597
H	2.553681	-2.653486	1.672516
H	5.372157	0.290585	-1.122079
H	0.871550	-2.826947	-1.041171
H	-2.363517	-3.167157	1.773301
H	-0.173973	-3.956151	0.909987

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	1.704443
S1	C12	1.733033
F2	C19	1.341568
F3	C20	1.341913
O4	C7	1.450855
O4	N6	1.360126
O5	C9	1.406060
O5	C14	1.408520
N6	C10	1.275092
C7	C11	1.518773
C7	C9	1.524418
C7	C8	1.530693
C8	H24	1.092291
C8	C10	1.496994
C8	H25	1.092543
C9	H26	1.094290
C9	H27	1.097736
C10	C12	1.450537
C11	H29	1.090416
C11	H30	1.091612
C11	H28	1.090802
C12	C13	1.376749
C13	C17	1.494391
C13	C16	1.423104
C14	C15	1.506373
C14	H32	1.092933
C14	H31	1.092485
C15	C20	1.386439
C15	C19	1.387948
C16	H33	1.081811
C16	C18	1.359408
C17	H36	1.091297
C17	H35	1.085084
C17	H34	1.092657
C18	H37	1.079789
C19	C21	1.379956
C20	C22	1.380601
C21	H38	1.081837
C21	C23	1.386442
C22	C23	1.386115
C22	H39	1.081910
C23	H40	1.081497

Solvation input


CPCM Dielectric	-0.02402827Eh
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	-1461.18941946	Eh
Nuclear Repulsion	2254.66151888	Eh
Electronic Energy	-3715.85093834	Eh
One Electron Energy	-6488.69777532	Eh
Two Electron Energy	2772.84683697	Eh
Potential Energy	-2917.34772955	Eh
Kinetic Energy	1456.15831009	Eh
Virial Ratio	2.00345506
Dispersion correction	-0.025152634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10958	-3.37411	0.73546
y	6.20791	-5.90344	0.30447
z	8.91693	-8.87894	0.03799
μ [Debye]			2.02555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18941946	Eh
Final Single Point Energy	-1461.2145721
CPCM Dielectric	-0.02402827	Eh
Nuclear Repulsion	2254.66151888	Eh
Dispersion correction	-0.025152634	Eh

Report data

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