methiozolin_CONF88_octanol

Title:	methiozolin_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374936
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_CONF88_octanol
S	2.355291	0.367772	-1.390661
F	-3.057397	-0.403048	-2.084042
F	-0.356753	-2.229502	1.271967
O	-0.431349	2.490248	1.992902
O	-2.041688	0.376314	1.364410
N	0.665887	1.680253	1.897422
C	-1.145425	2.525830	0.730771
C	-0.135527	1.947354	-0.258502
C	-2.385771	1.652884	0.875827
C	0.852063	1.334852	0.682993
C	-1.541837	3.956781	0.433700
C	1.914074	0.442763	0.278839
C	2.659486	-0.431342	1.037280
C	-2.643608	-0.729957	0.728936
C	-1.757174	-1.295555	-0.349356
C	3.579913	-1.157971	0.234461
C	2.528674	-0.627267	2.511455
C	3.526926	-0.832421	-1.086394
C	-1.972846	-1.097752	-1.705157
C	-0.612401	-2.014526	-0.026393
C	-1.125664	-1.572654	-2.688281
C	0.263927	-2.521572	-0.961783
C	-0.002810	-2.287576	-2.302195
H	0.341377	2.724112	-0.865063
H	-0.573555	1.223985	-0.946719
H	-2.883928	1.602746	-0.098367
H	-3.088449	2.131397	1.569871
H	-2.186691	4.365809	1.212925
H	-0.663175	4.595715	0.344170
H	-2.086663	4.007861	-0.509767
H	-3.625722	-0.476434	0.323932
H	-2.817653	-1.487049	1.495244
H	4.254215	-1.902891	0.634985
H	3.027713	-1.544689	2.820832
H	2.978785	0.196460	3.067915
H	1.486414	-0.682648	2.824209
H	4.120809	-1.235552	-1.893235
H	-1.339552	-1.383412	-3.731803
H	1.138140	-3.076848	-0.649147
H	0.675657	-2.664945	-3.055083

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	1.728446
S1	C18	1.704632
F2	C19	1.342542
F3	C20	1.340638
O4	C7	1.450567
O4	N6	1.367163
O5	C14	1.410663
O5	C9	1.409517
N6	C10	1.276245
C7	C9	1.523658
C7	C11	1.514270
C7	C8	1.527478
C8	C10	1.495629
C8	H24	1.094855
C8	H25	1.090309
C9	H27	1.097464
C9	H26	1.095321
C10	C12	1.444656
C11	H29	1.090091
C11	H30	1.090676
C11	H28	1.091023
C12	C13	1.376565
C13	C17	1.492880
C13	C16	1.421159
C14	H31	1.092177
C14	H32	1.091196
C14	C15	1.506114
C15	C20	1.389867
C15	C19	1.387024
C16	H33	1.081669
C16	C18	1.361414
C17	H36	1.089582
C17	H35	1.091226
C17	H34	1.089228
C18	H37	1.079909
C19	C21	1.381949
C20	C22	1.378405
C21	H38	1.081896
C21	C23	1.385993
C22	H39	1.081814
C22	C23	1.386581
C23	H40	1.081464

Solvation input


CPCM Dielectric	-0.02920868Eh
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	-1461.19031037	Eh
Nuclear Repulsion	2268.30068056	Eh
Electronic Energy	-3729.49099093	Eh
One Electron Energy	-6515.17342086	Eh
Two Electron Energy	2785.68242993	Eh
Potential Energy	-2917.34631520	Eh
Kinetic Energy	1456.15600482	Eh
Virial Ratio	2.00345726
Dispersion correction	-0.025894442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.76286	-1.94541	-0.18255
y	8.26563	-8.91603	-0.65040
z	3.22121	-5.69496	-2.47375
μ [Debye]			6.51801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19031037	Eh
Final Single Point Energy	-1461.21620481
CPCM Dielectric	-0.02920868	Eh
Nuclear Repulsion	2268.30068056	Eh
Dispersion correction	-0.025894442	Eh

Report data

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