methiozolin_CONF37_octanol

Title:	methiozolin_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374967
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_CONF37_octanol
S	3.240623	1.022864	-0.783825
F	0.281038	-1.277257	-0.666305
F	-4.352099	-1.890448	-0.531690
O	-0.740408	2.058640	1.840060
O	-1.925260	0.799732	-0.666667
N	0.426862	1.362597	1.947726
C	-0.861827	2.683173	0.532351
C	0.458585	2.333545	-0.160606
C	-2.087423	2.103712	-0.171017
C	1.110394	1.470238	0.874858
C	-1.049516	4.174094	0.743586
C	2.385260	0.813092	0.703337
C	3.070621	-0.015006	1.564828
C	-2.150468	-0.260710	0.242755
C	-2.040645	-1.530546	-0.546299
C	4.289909	-0.465067	0.991633
C	2.614097	-0.419172	2.927353
C	4.509432	0.008768	-0.265589
C	-0.808631	-1.980358	-1.004375
C	-3.136384	-2.286265	-0.932379
C	-0.649645	-3.108343	-1.781724
C	-3.038891	-3.426927	-1.706299
C	-1.782690	-3.829663	-2.130314
H	1.062747	3.220043	-0.369502
H	0.321500	1.804084	-1.105264
H	-2.302263	2.731518	-1.040039
H	-2.955453	2.174546	0.498564
H	-0.221838	4.591707	1.317637
H	-1.085948	4.691809	-0.215410
H	-1.977627	4.390771	1.275884
H	-3.137588	-0.171073	0.706436
H	-1.423023	-0.278178	1.056858
H	4.975331	-1.124989	1.505845
H	2.473061	0.441777	3.581832
H	1.659415	-0.946339	2.892128
H	3.344836	-1.078903	3.393497
H	5.354908	-0.184442	-0.908797
H	0.335468	-3.412957	-2.109057
H	-3.927405	-3.982180	-1.975574
H	-1.683861	-4.715921	-2.742307

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	1.704944
S1	C12	1.728381
F2	C19	1.340157
F3	C20	1.339845
O4	C7	1.454265
O4	N6	1.363300
O5	C9	1.404397
O5	C14	1.415028
N6	C10	1.276655
C7	C11	1.517463
C7	C9	1.527281
C7	C8	1.531639
C8	H24	1.092945
C8	H25	1.091559
C8	C10	1.497444
C9	H27	1.098559
C9	H26	1.093387
C10	C12	1.444487
C11	H30	1.091641
C11	H29	1.090426
C11	H28	1.090406
C12	C13	1.377546
C13	C17	1.492729
C13	C16	1.420483
C14	H31	1.094276
C14	C15	1.499050
C14	H32	1.091900
C15	C20	1.385934
C15	C19	1.389253
C16	C18	1.361366
C16	H33	1.081533
C17	H35	1.091129
C17	H36	1.089273
C17	H34	1.090627
C18	H37	1.079758
C19	C21	1.379093
C20	C22	1.381871
C21	H38	1.081843
C21	C23	1.387663
C22	C23	1.385650
C22	H39	1.081791
C23	H40	1.081553

Solvation input


CPCM Dielectric	-0.02407433Eh
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	-1461.19270507	Eh
Nuclear Repulsion	2150.76643330	Eh
Electronic Energy	-3611.95913838	Eh
One Electron Energy	-6280.55055929	Eh
Two Electron Energy	2668.59142091	Eh
Potential Energy	-2917.34338959	Eh
Kinetic Energy	1456.15068452	Eh
Virial Ratio	2.00346257
Dispersion correction	-0.020821683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.37398	-3.88052	0.49346
y	10.56988	-10.72505	-0.15517
z	6.46026	-7.56116	-1.10090
μ [Debye]			3.09178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19270507	Eh
Final Single Point Energy	-1461.21352675
CPCM Dielectric	-0.02407433	Eh
Nuclear Repulsion	2150.7664333	Eh
Dispersion correction	-0.020821683	Eh

Report data

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