methiozolin_CONF39_octanol

Title:	methiozolin_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374965
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_CONF39_octanol
S	3.082314	0.624035	-0.974033
F	-0.993332	-0.438034	-2.682451
F	-4.099367	-2.028439	0.434013
O	-0.331767	1.936750	2.246423
O	-2.321978	1.208863	-0.670336
N	0.892583	1.324566	2.223654
C	-0.815913	2.150907	0.898419
C	0.422050	1.921542	0.032067
C	-1.874433	1.076865	0.656397
C	1.341039	1.285840	1.028686
C	-1.379923	3.553211	0.805507
C	2.622012	0.709494	0.691163
C	3.597348	0.183592	1.509368
C	-3.213003	0.207053	-1.098072
C	-2.579193	-1.160313	-1.122329
C	4.709055	-0.282230	0.757754
C	3.525528	0.100346	2.998046
C	4.571244	-0.108149	-0.585419
C	-1.459189	-1.422274	-1.901901
C	-3.021806	-2.217370	-0.341027
C	-0.805109	-2.636428	-1.916554
C	-2.411815	-3.457215	-0.318337
C	-1.294161	-3.656117	-1.112624
H	0.853170	2.853264	-0.346198
H	0.224506	1.284033	-0.830623
H	-2.703162	1.199635	1.367545
H	-1.431354	0.087401	0.835491
H	-2.226268	3.688493	1.480727
H	-0.618926	4.293626	1.054484
H	-1.724231	3.762080	-0.206935
H	-3.529351	0.490946	-2.103333
H	-4.114024	0.195063	-0.477324
H	5.582756	-0.730581	1.210830
H	4.449214	-0.311728	3.402209
H	3.367017	1.080017	3.450627
H	2.701899	-0.534426	3.328333
H	5.269058	-0.376177	-1.364480
H	0.065052	-2.780707	-2.543007
H	-2.801085	-4.245310	0.312364
H	-0.796875	-4.616543	-1.106526

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	1.729757
S1	C18	1.704121
F2	C19	1.339780
F3	C20	1.340716
O4	N6	1.369058
O4	C7	1.448232
O5	C9	1.406393
O5	C14	1.407305
N6	C10	1.276934
C7	C9	1.527287
C7	C11	1.514330
C7	C8	1.528308
C8	C10	1.497300
C8	H24	1.094100
C8	H25	1.090722
C9	H26	1.098907
C9	H27	1.098832
C10	C12	1.444641
C11	H28	1.091111
C11	H30	1.089593
C11	H29	1.090560
C12	C13	1.377430
C13	C17	1.492732
C13	C16	1.420495
C14	H32	1.094217
C14	H31	1.091431
C14	C15	1.507313
C15	C20	1.386978
C15	C19	1.389520
C16	H33	1.081504
C16	C18	1.361400
C17	H36	1.091050
C17	H34	1.089196
C17	H35	1.090739
C18	H37	1.079685
C19	C21	1.379205
C20	C22	1.381962
C21	C23	1.387531
C21	H38	1.081869
C22	H39	1.081854
C22	C23	1.385498
C23	H40	1.081549

Solvation input


CPCM Dielectric	-0.02322977Eh
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	-1461.19417284	Eh
Nuclear Repulsion	2123.59030535	Eh
Electronic Energy	-3584.78447819	Eh
One Electron Energy	-6225.25138486	Eh
Two Electron Energy	2640.46690667	Eh
Potential Energy	-2917.33652499	Eh
Kinetic Energy	1456.14235215	Eh
Virial Ratio	2.00346932
Dispersion correction	-0.020100728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09031	-6.61490	0.47542
y	7.23163	-8.34098	-1.10934
z	9.07751	-10.18470	-1.10719
μ [Debye]			4.16306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19417284	Eh
Final Single Point Energy	-1461.21427357
CPCM Dielectric	-0.02322977	Eh
Nuclear Repulsion	2123.59030535	Eh
Dispersion correction	-0.020100728	Eh

Report data

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