methiozolin_CONF166_octanol

Title:	methiozolin_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375016
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_CONF166_octanol
S	3.952974	-0.331246	0.127157
F	-1.915711	-3.319325	0.021953
F	-4.676939	0.105772	-1.568267
O	0.323161	2.769339	1.151520
O	-1.749454	0.100313	-0.106332
N	1.607875	2.505622	1.525118
C	-0.136653	1.819292	0.156852
C	1.090793	0.942610	-0.113478
C	-1.269244	1.042715	0.819295
C	2.071101	1.518166	0.862319
C	-0.600926	2.596413	-1.059925
C	3.419182	1.031327	1.047127
C	4.413250	1.495853	1.880485
C	-2.826296	-0.662269	0.392172
C	-3.292501	-1.569408	-0.705266
C	5.599429	0.725480	1.751090
C	4.294330	2.656969	2.810948
C	5.497457	-0.286910	0.846787
C	-2.802155	-2.857398	-0.870913
C	-4.190658	-1.138120	-1.672502
C	-3.185769	-3.688474	-1.904910
C	-4.610334	-1.923788	-2.726425
C	-4.096668	-3.207579	-2.832833
H	1.452701	1.030990	-1.141125
H	0.906173	-0.117918	0.072977
H	-2.066044	1.736182	1.123486
H	-0.898536	0.548435	1.729010
H	0.219023	3.180957	-1.478921
H	-0.958368	1.923665	-1.838719
H	-1.413674	3.279052	-0.806343
H	-3.644646	-0.011794	0.720749
H	-2.523118	-1.242507	1.270361
H	6.498041	0.926165	2.318275
H	5.240184	2.834399	3.320702
H	4.018203	3.571114	2.284670
H	3.529900	2.490092	3.571167
H	6.252357	-1.007246	0.569690
H	-2.777467	-4.687064	-1.984188
H	-5.317927	-1.539203	-3.448841
H	-4.408729	-3.840729	-3.652289

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	C12	1.728550
S1	C18	1.704483
F2	C19	1.340287
F3	C20	1.339627
O4	N6	1.363676
O4	C7	1.450304
O5	C14	1.410541
O5	C9	1.405528
N6	C10	1.276303
C7	C11	1.516579
C7	C8	1.532408
C7	C9	1.524685
C8	H24	1.093090
C8	H25	1.092506
C8	C10	1.498148
C9	H27	1.099690
C9	H26	1.099236
C10	C12	1.445160
C11	H28	1.090672
C11	H30	1.091265
C11	H29	1.089438
C12	C13	1.377839
C13	C17	1.492680
C13	C16	1.420295
C14	H31	1.095800
C14	H32	1.095358
C14	C15	1.498205
C15	C20	1.388611
C15	C19	1.388091
C16	H33	1.081424
C16	C18	1.361285
C17	H34	1.089023
C17	H35	1.090356
C17	H36	1.090933
C18	H37	1.079602
C19	C21	1.380941
C20	C22	1.379912
C21	C23	1.386376
C21	H38	1.081747
C22	H39	1.081886
C22	C23	1.386829
C23	H40	1.081559

Solvation input


CPCM Dielectric	-0.02381440Eh
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	-1461.19548890	Eh
Nuclear Repulsion	2015.22223535	Eh
Electronic Energy	-3476.41772426	Eh
One Electron Energy	-6008.60039968	Eh
Two Electron Energy	2532.18267543	Eh
Potential Energy	-2917.33618693	Eh
Kinetic Energy	1456.14069803	Eh
Virial Ratio	2.00347136
Dispersion correction	-0.017826167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92712	-10.06209	-0.13497
y	11.53988	-13.02307	-1.48319
z	3.93800	-4.76610	-0.82810
μ [Debye]			4.33137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1954889	Eh
Final Single Point Energy	-1461.21331507
CPCM Dielectric	-0.0238144	Eh
Nuclear Repulsion	2015.22223535	Eh
Dispersion correction	-0.017826167	Eh

Report data

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