methiozolin_CONF121_octanol

Title:	methiozolin_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375027
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_CONF121_octanol
S	3.588475	-0.126981	-0.155904
F	-0.786417	-2.316519	-0.499160
F	-5.183293	-0.946994	-1.326536
O	0.111906	2.842871	1.531977
O	-1.972759	0.418065	-0.135028
N	1.373543	2.431062	1.857674
C	-0.391609	2.109481	0.387167
C	0.817885	1.305820	-0.095985
C	-1.493606	1.203076	0.927281
C	1.799212	1.587637	0.999143
C	-0.902129	3.106000	-0.634323
C	3.110025	0.986739	1.077986
C	4.103198	1.151074	2.018470
C	-2.846471	-0.608705	0.278194
C	-2.980724	-1.586504	-0.850555
C	5.243747	0.362482	1.711297
C	4.023351	2.035193	3.218643
C	5.109450	-0.371453	0.572654
C	-1.916382	-2.402590	-1.214697
C	-4.126107	-1.715605	-1.621786
C	-1.965855	-3.300591	-2.259551
C	-4.235529	-2.601816	-2.676925
C	-3.141884	-3.392659	-2.990044
H	1.197931	1.653508	-1.060722
H	0.606193	0.239821	-0.197874
H	-2.294892	1.811456	1.369280
H	-1.085044	0.567410	1.726234
H	-1.720343	3.706113	-0.232894
H	-0.102829	3.779194	-0.946743
H	-1.267810	2.592897	-1.523253
H	-3.821588	-0.204003	0.566206
H	-2.450649	-1.120163	1.163946
H	6.133959	0.347948	2.325148
H	3.897339	3.082736	2.941373
H	3.177944	1.775907	3.857036
H	4.932269	1.952673	3.812888
H	5.827433	-1.044641	0.128760
H	-1.106348	-3.913874	-2.495234
H	-5.156042	-2.667491	-3.241344
H	-3.205344	-4.091104	-3.813375

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	1.704092
S1	C12	1.729674
F2	C19	1.340232
F3	C20	1.339992
O4	N6	1.366526
O4	C7	1.449820
O5	C14	1.410100
O5	C9	1.405109
N6	C10	1.276572
C7	C8	1.530419
C7	C9	1.525677
C7	C11	1.515626
C8	C10	1.497240
C8	H25	1.091581
C8	H24	1.093636
C9	H27	1.099691
C9	H26	1.098885
C10	C12	1.444135
C11	H30	1.089584
C11	H28	1.091217
C11	H29	1.090723
C12	C13	1.377646
C13	C16	1.420241
C13	C17	1.492802
C14	H31	1.094344
C14	H32	1.096732
C14	C15	1.499396
C15	C20	1.386855
C15	C19	1.389755
C16	C18	1.361324
C16	H33	1.081435
C17	H36	1.089068
C17	H34	1.090919
C17	H35	1.090636
C18	H37	1.079687
C19	C21	1.378613
C20	C22	1.382267
C21	C23	1.387494
C21	H38	1.081857
C22	H39	1.081770
C22	C23	1.385473
C23	H40	1.081539

Solvation input


CPCM Dielectric	-0.02355251Eh
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	-1461.19475508	Eh
Nuclear Repulsion	2045.97360695	Eh
Electronic Energy	-3507.16836202	Eh
One Electron Energy	-6070.12194509	Eh
Two Electron Energy	2562.95358306	Eh
Potential Energy	-2917.33698321	Eh
Kinetic Energy	1456.14222814	Eh
Virial Ratio	2.00346980
Dispersion correction	-0.018349816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.86741	-8.76743	0.09998
y	10.90531	-12.49519	-1.58988
z	5.86688	-6.85064	-0.98375
μ [Debye]			4.75899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19475508	Eh
Final Single Point Energy	-1461.21310489
CPCM Dielectric	-0.02355251	Eh
Nuclear Repulsion	2045.97360695	Eh
Dispersion correction	-0.018349816	Eh

Report data

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