methiozolin_CONF138_octanol

Title:	methiozolin_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375024
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_CONF138_octanol
S	2.734488	-0.302087	-0.534053
F	-0.451655	-1.994626	0.813774
F	-3.536115	-0.485214	-2.368093
O	-0.470485	2.757838	1.498707
O	-2.051450	0.600585	0.880462
N	0.554618	1.931885	1.860381
C	-0.848025	2.529221	0.116677
C	0.299257	1.677096	-0.428165
C	-2.169709	1.775976	0.113665
C	0.997300	1.304287	0.840712
C	-0.998133	3.868920	-0.573766
C	2.077905	0.349051	0.925964
C	2.707436	-0.169722	2.035601
C	-2.774136	-0.510541	0.399388
C	-2.036642	-1.208009	-0.714699
C	3.722474	-1.094230	1.670954
C	2.382182	0.168943	3.452669
C	3.849904	-1.262205	0.326096
C	-0.864307	-1.910114	-0.457459
C	-2.412560	-1.146217	-2.048684
C	-0.107224	-2.520451	-1.434870
C	-1.693598	-1.735693	-3.071449
C	-0.534775	-2.424534	-2.751156
H	0.965288	2.248830	-1.081810
H	-0.045545	0.811021	-0.996370
H	-2.432771	1.567663	-0.929608
H	-2.965891	2.412232	0.522727
H	-1.275866	3.726208	-1.618823
H	-1.771193	4.478805	-0.103877
H	-0.060999	4.425266	-0.551359
H	-3.780753	-0.227593	0.079562
H	-2.899868	-1.190129	1.243484
H	4.333571	-1.616669	2.394387
H	2.627642	1.205713	3.687695
H	1.320110	0.042356	3.665267
H	2.942378	-0.468535	4.135381
H	4.542173	-1.902250	-0.200251
H	0.795314	-3.055517	-1.172403
H	-2.033349	-1.653775	-4.095243
H	0.045709	-2.889344	-3.536466

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	1.704651
S1	C12	1.728216
F2	C19	1.339200
F3	C20	1.342134
O4	C7	1.450796
O4	N6	1.365226
O5	C9	1.408370
O5	C14	1.410074
N6	C10	1.276547
C7	C9	1.521261
C7	C11	1.514608
C7	C8	1.529453
C8	C10	1.495426
C8	H24	1.094408
C8	H25	1.091710
C9	H27	1.098207
C9	H26	1.095908
C10	C12	1.444801
C11	H28	1.090709
C11	H29	1.091044
C11	H30	1.090066
C12	C13	1.377218
C13	C16	1.420558
C13	C17	1.492838
C14	H31	1.093447
C14	C15	1.507166
C14	H32	1.090938
C15	C19	1.390501
C15	C20	1.387317
C16	C18	1.361285
C16	H33	1.081544
C17	H35	1.090513
C17	H34	1.091045
C17	H36	1.089171
C18	H37	1.079785
C19	C21	1.378774
C20	C22	1.382185
C21	H38	1.081554
C21	C23	1.387303
C22	H39	1.081802
C22	C23	1.385626
C23	H40	1.081537

Solvation input


CPCM Dielectric	-0.02913271Eh
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	-1461.19241885	Eh
Nuclear Repulsion	2218.30922527	Eh
Electronic Energy	-3679.50164412	Eh
One Electron Energy	-6415.20691946	Eh
Two Electron Energy	2735.70527534	Eh
Potential Energy	-2917.34208844	Eh
Kinetic Energy	1456.14966959	Eh
Virial Ratio	2.00346307
Dispersion correction	-0.023266654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91766	-3.70537	0.21229
y	9.61414	-10.62105	-1.00691
z	2.86560	-5.23987	-2.37427
μ [Debye]			6.57736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19241885	Eh
Final Single Point Energy	-1461.2156855
CPCM Dielectric	-0.02913271	Eh
Nuclear Repulsion	2218.30922527	Eh
Dispersion correction	-0.023266654	Eh

Report data

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