methiozolin_CONF196_octanol

Title:	methiozolin_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375002
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_CONF196_octanol
S	3.734665	0.291820	-0.678660
F	-0.771376	-2.811992	-0.735802
F	-4.768845	-0.442027	-0.196992
O	-0.128770	2.348591	1.480174
O	-1.170984	-0.111464	0.685180
N	1.110281	1.878947	1.791387
C	-0.454148	2.081891	0.091685
C	0.847046	1.512328	-0.482750
C	-1.596684	1.083136	0.077901
C	1.681538	1.404378	0.753367
C	-0.876136	3.383812	-0.559099
C	3.017666	0.853321	0.790161
C	3.873547	0.700600	1.858257
C	-2.200339	-1.049541	0.895903
C	-2.743428	-1.605197	-0.394529
C	5.109589	0.127190	1.454820
C	3.567438	1.081294	3.268950
C	5.175130	-0.144287	0.122310
C	-1.980395	-2.453701	-1.187276
C	-3.985158	-1.262929	-0.910577
C	-2.402418	-2.948843	-2.403662
C	-4.459959	-1.722788	-2.124116
C	-3.653692	-2.569328	-2.868014
H	1.308149	2.188483	-1.208715
H	0.713389	0.548959	-0.980706
H	-1.908210	0.921550	-0.962952
H	-2.458070	1.509261	0.612173
H	-1.106507	3.226250	-1.613461
H	-1.762758	3.804859	-0.081924
H	-0.074765	4.121671	-0.501852
H	-3.008981	-0.613131	1.490397
H	-1.769205	-1.850433	1.497800
H	5.920287	-0.075857	2.141390
H	4.388748	0.802638	3.928664
H	3.403534	2.155563	3.371430
H	2.661818	0.593046	3.632054
H	5.996635	-0.578622	-0.427741
H	-1.767312	-3.612558	-2.975285
H	-5.435959	-1.419823	-2.479317
H	-4.004492	-2.939783	-3.821796

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	1.728238
S1	C18	1.704899
F2	C19	1.339376
F3	C20	1.340615
O4	N6	1.361127
O4	C7	1.450828
O5	C14	1.408533
O5	C9	1.406086
N6	C10	1.276337
C7	C8	1.532150
C7	C9	1.517594
C7	C11	1.515451
C8	C10	1.495331
C8	H24	1.093996
C8	H25	1.092659
C9	H27	1.099552
C9	H26	1.098423
C10	C12	1.445772
C11	H29	1.091364
C11	H28	1.090677
C11	H30	1.090829
C12	C13	1.377202
C13	C16	1.421042
C13	C17	1.492878
C14	H31	1.094431
C14	C15	1.506291
C14	H32	1.090681
C15	C19	1.389470
C15	C20	1.387568
C16	H33	1.081590
C16	C18	1.361462
C17	H35	1.091522
C17	H34	1.089689
C17	H36	1.091045
C18	H37	1.079849
C19	C21	1.379443
C20	C22	1.381877
C21	C23	1.387567
C21	H38	1.081957
C22	C23	1.385670
C22	H39	1.081911
C23	H40	1.081664

Solvation input


CPCM Dielectric	-0.02735969Eh
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	-1461.19554270	Eh
Nuclear Repulsion	2082.20130635	Eh
Electronic Energy	-3543.39684905	Eh
One Electron Energy	-6143.05781738	Eh
Two Electron Energy	2599.66096833	Eh
Potential Energy	-2917.34336649	Eh
Kinetic Energy	1456.14782379	Eh
Virial Ratio	2.00346649
Dispersion correction	-0.019022880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15062	-6.60731	-0.45669
y	11.28333	-11.89872	-0.61539
z	2.34248	-4.46503	-2.12255
μ [Debye]			5.73597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1955427	Eh
Final Single Point Energy	-1461.21456558
CPCM Dielectric	-0.02735969	Eh
Nuclear Repulsion	2082.20130635	Eh
Dispersion correction	-0.019022880	Eh

Report data

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