methiozolin_CONF247_octanol

Title:	methiozolin_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374984
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_CONF247_octanol
S	3.357448	0.196846	2.236264
F	-0.750810	-0.884109	-2.614381
F	-4.284437	-1.771500	0.321855
O	-0.439304	2.232473	1.889941
O	-2.166089	1.146056	-1.085586
N	0.757704	1.584857	2.030642
C	-0.805450	2.299261	0.491261
C	0.499217	1.971709	-0.238033
C	-1.853972	1.206173	0.284880
C	1.305360	1.411264	0.890825
C	-1.344154	3.684053	0.200060
C	2.587664	0.752325	0.788232
C	3.343385	0.469282	-0.326448
C	-3.077564	0.130447	-1.434867
C	-2.538986	-1.249298	-1.152289
C	4.545813	-0.209034	0.020926
C	3.001794	0.793214	-1.747804
C	4.681192	-0.425196	1.356069
C	-1.353578	-1.689713	-1.728331
C	-3.132301	-2.132082	-0.261787
C	-0.767813	-2.904182	-1.439299
C	-2.597861	-3.365538	0.059581
C	-1.402943	-3.740822	-0.532513
H	0.985157	2.858969	-0.653783
H	0.360853	1.266478	-1.055395
H	-2.747850	1.431392	0.883131
H	-1.450231	0.250109	0.645181
H	-2.236165	3.896498	0.791768
H	-0.595577	4.445813	0.421494
H	-1.611713	3.778804	-0.852109
H	-3.271319	0.248522	-2.502487
H	-4.033802	0.273858	-0.922475
H	5.279017	-0.520523	-0.710477
H	3.845041	0.562371	-2.397505
H	2.150531	0.211845	-2.105748
H	2.762539	1.846726	-1.889608
H	5.498410	-0.913108	1.866336
H	0.163038	-3.189073	-1.911529
H	-3.104165	-4.012730	0.763399
H	-0.961684	-4.697429	-0.287563

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	1.731451
S1	C18	1.707038
F2	C19	1.340676
F3	C20	1.340923
O4	N6	1.368222
O4	C7	1.447353
O5	C9	1.406843
O5	C14	1.408633
N6	C10	1.276419
C7	C9	1.528670
C7	C11	1.514150
C7	C8	1.530136
C8	C10	1.496090
C8	H24	1.093717
C8	H25	1.088382
C9	H27	1.098582
C9	H26	1.098929
C10	C12	1.445348
C11	H30	1.089782
C11	H28	1.091300
C11	H29	1.090724
C12	C13	1.376132
C13	C16	1.423592
C13	C17	1.497287
C14	H31	1.091465
C14	C15	1.507850
C14	H32	1.094305
C15	C19	1.389598
C15	C20	1.387200
C16	C18	1.359287
C16	H33	1.081464
C17	H36	1.089605
C17	H34	1.089250
C17	H35	1.091221
C18	H37	1.079942
C19	C21	1.378983
C20	C22	1.382142
C21	C23	1.387666
C21	H38	1.081965
C22	H39	1.081925
C22	C23	1.385367
C23	H40	1.081576

Solvation input


CPCM Dielectric	-0.02595865Eh
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	-1461.19329432	Eh
Nuclear Repulsion	2124.43738402	Eh
Electronic Energy	-3585.63067834	Eh
One Electron Energy	-6226.75596400	Eh
Two Electron Energy	2641.12528566	Eh
Potential Energy	-2917.32707605	Eh
Kinetic Energy	1456.13378173	Eh
Virial Ratio	2.00347462
Dispersion correction	-0.020473983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.70938	-5.29773	0.41165
y	9.61052	-10.71976	-1.10923
z	-7.31249	5.41089	-1.90160
μ [Debye]			5.69268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19329432	Eh
Final Single Point Energy	-1461.21376831
CPCM Dielectric	-0.02595865	Eh
Nuclear Repulsion	2124.43738402	Eh
Dispersion correction	-0.020473983	Eh

Report data

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