methiozolin_CONF82_octanol

Title:	methiozolin_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374940
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_CONF82_octanol
S	2.155346	-0.778231	2.119371
F	-3.129702	-1.792791	0.734045
F	-0.581636	-0.382345	-2.933050
O	-0.577749	2.590543	1.854182
O	-2.307592	1.375600	-1.077923
N	0.417502	1.658080	2.040270
C	-0.929157	2.618942	0.451082
C	0.351656	2.140118	-0.221017
C	-2.058434	1.593141	0.290924
C	0.943228	1.363310	0.913758
C	-1.354380	4.019429	0.078388
C	1.950555	0.331654	0.810264
C	2.792429	0.041786	-0.237944
C	-2.867362	0.115273	-1.382499
C	-1.903347	-1.012804	-1.106861
C	3.599414	-1.095318	0.045966
C	2.885194	0.783900	-1.533885
C	3.362305	-1.635658	1.271515
C	-2.036186	-1.887257	-0.036213
C	-0.754155	-1.182641	-1.870383
C	-1.095913	-2.845420	0.290081
C	0.218453	-2.121070	-1.595334
C	0.039623	-2.949466	-0.496740
H	1.010393	2.967954	-0.502658
H	0.175233	1.546392	-1.113910
H	-2.962176	1.954636	0.799038
H	-1.756044	0.667046	0.793113
H	-2.219904	4.340013	0.660500
H	-0.545384	4.732578	0.240647
H	-1.630401	4.062298	-0.975472
H	-3.122999	0.143685	-2.442238
H	-3.803899	-0.043388	-0.840007
H	4.331925	-1.487295	-0.646406
H	2.024860	0.588777	-2.176163
H	2.950139	1.862161	-1.392195
H	3.773201	0.473963	-2.083673
H	3.842549	-2.493768	1.718117
H	-1.248715	-3.489382	1.145763
H	1.094311	-2.203739	-2.224853
H	0.794205	-3.684769	-0.252801

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	1.728452
S1	C18	1.706104
F2	C19	1.340895
F3	C20	1.341454
O4	C7	1.446715
O4	N6	1.376459
O5	C9	1.408242
O5	C14	1.412279
N6	C10	1.277617
C7	C9	1.534009
C7	C11	1.510324
C7	C8	1.523638
C8	H25	1.086689
C8	C10	1.497031
C8	H24	1.094792
C9	H27	1.096032
C9	H26	1.098002
C10	C12	1.445591
C11	H29	1.090589
C11	H30	1.090251
C11	H28	1.091220
C12	C13	1.375324
C13	C16	1.422967
C13	C17	1.496263
C14	H32	1.093880
C14	C15	1.509258
C14	H31	1.090506
C15	C20	1.390127
C15	C19	1.388741
C16	C18	1.360205
C16	H33	1.081479
C17	H35	1.089468
C17	H34	1.091223
C17	H36	1.089442
C18	H37	1.080019
C19	C21	1.381542
C20	C22	1.379227
C21	C23	1.385408
C21	H38	1.081770
C22	C23	1.387490
C22	H39	1.081784
C23	H40	1.081467

Solvation input


CPCM Dielectric	-0.02618810Eh
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	-1461.19178803	Eh
Nuclear Repulsion	2240.39627709	Eh
Electronic Energy	-3701.58806512	Eh
One Electron Energy	-6458.56418520	Eh
Two Electron Energy	2756.97612008	Eh
Potential Energy	-2917.31908118	Eh
Kinetic Energy	1456.12729314	Eh
Virial Ratio	2.00347806
Dispersion correction	-0.025479651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92731	-5.05467	0.87264
y	11.02141	-12.13964	-1.11822
z	-6.96252	5.12410	-1.83842
μ [Debye]			5.90206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19178803	Eh
Final Single Point Energy	-1461.21726768
CPCM Dielectric	-0.0261881	Eh
Nuclear Repulsion	2240.39627709	Eh
Dispersion correction	-0.025479651	Eh

Report data

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