methiozolin_CONF90_octanol

Title:	methiozolin_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374934
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_CONF90_octanol
S	3.838886	1.807143	-1.099875
F	-1.453312	-2.364647	-2.268390
F	-3.540953	-1.284541	1.777522
O	-0.115275	1.482910	1.740411
O	-0.815283	-0.030770	-0.581483
N	1.178448	1.051706	1.702534
C	-0.486932	2.118571	0.489102
C	0.848073	2.264069	-0.245719
C	-1.444053	1.183155	-0.240059
C	1.744544	1.445115	0.628133
C	-1.158278	3.439641	0.802790
C	3.121204	1.134213	0.322069
C	4.016412	0.348222	1.013395
C	-1.139671	-1.144465	0.221270
C	-2.426585	-1.790793	-0.222496
C	5.280743	0.310596	0.367301
C	3.722767	-0.385407	2.279510
C	5.331056	1.047621	-0.776052
C	-2.537579	-2.367653	-1.481863
C	-3.577025	-1.825774	0.551250
C	-3.692432	-2.950981	-1.957685
C	-4.763580	-2.395732	0.128308
C	-4.811094	-2.958363	-1.136342
H	1.189371	3.302570	-0.287193
H	0.814310	1.893163	-1.272019
H	-1.771034	1.671144	-1.163813
H	-2.341100	1.023537	0.370207
H	-2.062344	3.298959	1.397647
H	-0.484669	4.096491	1.354019
H	-1.441212	3.949978	-0.118464
H	-1.193847	-0.881125	1.278600
H	-0.315585	-1.853260	0.120309
H	6.122370	-0.251753	0.748154
H	2.874814	-1.062249	2.166188
H	4.585580	-0.973214	2.589771
H	3.470782	0.296490	3.092868
H	6.169233	1.181855	-1.443246
H	-3.715027	-3.389475	-2.946295
H	-5.629491	-2.396686	0.776774
H	-5.728826	-3.409766	-1.487623

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	1.729112
S1	C18	1.705376
F2	C19	1.339503
F3	C20	1.340887
O4	C7	1.451884
O4	N6	1.364218
O5	C14	1.410658
O5	C9	1.409090
N6	C10	1.276547
C7	C8	1.530807
C7	C11	1.514705
C7	C9	1.524060
C8	C10	1.495982
C8	H24	1.093933
C8	H25	1.091789
C9	H26	1.094701
C9	H27	1.096629
C10	C12	1.444136
C11	H28	1.091321
C11	H30	1.090507
C11	H29	1.090438
C12	C13	1.377356
C13	C17	1.492476
C13	C16	1.420347
C14	H31	1.090976
C14	C15	1.506923
C14	H32	1.091651
C15	C20	1.386874
C15	C19	1.389637
C16	C18	1.361247
C16	H33	1.081490
C17	H35	1.089140
C17	H36	1.090886
C17	H34	1.090863
C18	H37	1.079679
C19	C21	1.378537
C20	C22	1.382622
C21	C23	1.387827
C21	H38	1.081729
C22	C23	1.384973
C22	H39	1.081809
C23	H40	1.081386

Solvation input


CPCM Dielectric	-0.02490480Eh
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	-1461.19339941	Eh
Nuclear Repulsion	2079.74579978	Eh
Electronic Energy	-3540.93919919	Eh
One Electron Energy	-6138.31157033	Eh
Two Electron Energy	2597.37237114	Eh
Potential Energy	-2917.34798783	Eh
Kinetic Energy	1456.15458842	Eh
Virial Ratio	2.00346035
Dispersion correction	-0.019391271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.73993	-5.33033	-0.59040
y	9.33574	-9.05084	0.28490
z	4.86990	-5.89346	-1.02356
μ [Debye]			3.08953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19339941	Eh
Final Single Point Energy	-1461.21279068
CPCM Dielectric	-0.0249048	Eh
Nuclear Repulsion	2079.74579978	Eh
Dispersion correction	-0.019391271	Eh

Report data

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