methiozolin_CONF23_octanol

Title:	methiozolin_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374993
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_CONF23_octanol
S	2.558531	0.568664	-1.259792
F	-1.304141	-0.171769	-2.794707
F	-2.342007	-2.128205	1.330890
O	-0.363192	2.372161	2.189101
O	-2.642700	1.174081	-0.345761
N	0.706528	1.514624	2.065605
C	-1.040105	2.463738	0.913506
C	0.070135	2.130616	-0.073262
C	-2.108124	1.363353	0.943378
C	0.960021	1.328733	0.826453
C	-1.628560	3.846755	0.763302
C	1.992764	0.430278	0.366574
C	2.622482	-0.595467	1.034734
C	-3.060004	-0.148244	-0.611984
C	-1.897094	-1.103621	-0.732460
C	3.564202	-1.255267	0.200053
C	2.350772	-1.006476	2.443744
C	3.635550	-0.735766	-1.056345
C	-1.039103	-1.059060	-1.824869
C	-1.562002	-2.033414	0.243566
C	0.069311	-1.867346	-1.965364
C	-0.460899	-2.864107	0.163100
C	0.353400	-2.773364	-0.954682
H	0.594768	3.024213	-0.428546
H	-0.278204	1.586356	-0.948023
H	-2.899826	1.636276	1.653069
H	-1.644243	0.446198	1.321064
H	-0.849991	4.610138	0.775048
H	-2.159462	3.928030	-0.185112
H	-2.340140	4.064473	1.560936
H	-3.612466	-0.112004	-1.551483
H	-3.763125	-0.501064	0.147868
H	4.162746	-2.093359	0.530528
H	2.772579	-0.299624	3.159799
H	1.281393	-1.061846	2.649997
H	2.787895	-1.983087	2.647272
H	4.272091	-1.052891	-1.868791
H	0.695597	-1.787915	-2.843164
H	-0.247547	-3.565712	0.958443
H	1.220101	-3.414063	-1.040211

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	1.727515
S1	C18	1.703789
F2	C19	1.340939
F3	C20	1.341517
O4	C7	1.446976
O4	N6	1.376562
O5	C9	1.408359
O5	C14	1.411935
N6	C10	1.278402
C7	C9	1.533755
C7	C11	1.510489
C7	C8	1.522273
C8	H24	1.095437
C8	C10	1.498132
C8	H25	1.087550
C9	H26	1.097698
C9	H27	1.094991
C10	C12	1.444046
C11	H28	1.090441
C11	H29	1.089932
C11	H30	1.090856
C12	C13	1.376639
C13	C17	1.492670
C13	C16	1.420868
C14	H32	1.093726
C14	C15	1.509841
C14	H31	1.090498
C15	C19	1.389781
C15	C20	1.389039
C16	H33	1.081604
C16	C18	1.361436
C17	H34	1.091007
C17	H35	1.090494
C17	H36	1.089160
C18	H37	1.079732
C19	C21	1.379002
C20	C22	1.381649
C21	C23	1.386742
C21	H38	1.081238
C22	H39	1.081822
C22	C23	1.385913
C23	H40	1.081194

Solvation input


CPCM Dielectric	-0.02360053Eh
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	-1461.19157285	Eh
Nuclear Repulsion	2255.99519387	Eh
Electronic Energy	-3717.18676672	Eh
One Electron Energy	-6489.88281086	Eh
Two Electron Energy	2772.69604415	Eh
Potential Energy	-2917.33658246	Eh
Kinetic Energy	1456.14500962	Eh
Virial Ratio	2.00346570
Dispersion correction	-0.025869390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.90276	-2.32256	0.58021
y	4.99682	-6.33261	-1.33580
z	7.35777	-8.56022	-1.20245
μ [Debye]			4.80049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19157285	Eh
Final Single Point Energy	-1461.21744224
CPCM Dielectric	-0.02360053	Eh
Nuclear Repulsion	2255.99519387	Eh
Dispersion correction	-0.025869390	Eh

Report data

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