methiozolin_CONF187_water

Title:	methiozolin_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374903
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_CONF187_water
S	3.739171	0.329803	-0.757570
F	-0.886317	-2.874125	-0.790140
F	-4.791944	-0.408208	-0.058720
O	-0.106522	2.243615	1.551093
O	-1.153811	-0.185170	0.689082
N	1.152597	1.791977	1.827855
C	-0.443598	2.031886	0.153649
C	0.858554	1.504708	-0.456309
C	-1.579483	1.026124	0.109210
C	1.717386	1.373874	0.760158
C	-0.885939	3.353586	-0.441927
C	3.069157	0.863904	0.744242
C	3.977996	0.736711	1.771904
C	-2.200701	-1.104036	0.920183
C	-2.806857	-1.616896	-0.359092
C	5.211571	0.204286	1.311101
C	3.735191	1.103529	3.198222
C	5.227067	-0.061043	-0.024267
C	-2.097594	-2.469141	-1.195625
C	-4.057643	-1.232192	-0.819981
C	-2.574598	-2.924139	-2.406966
C	-4.587731	-1.652343	-2.025008
C	-3.830848	-2.500777	-2.817270
H	1.295088	2.213130	-1.165495
H	0.734833	0.556598	-0.983893
H	-1.883808	0.888772	-0.936366
H	-2.444628	1.433767	0.649710
H	-1.769764	3.745848	0.062600
H	-0.089481	4.094532	-0.370511
H	-1.129170	3.228148	-1.497199
H	-2.973267	-0.656837	1.552368
H	-1.767224	-1.928011	1.487240
H	6.057181	0.028301	1.961549
H	2.906887	0.537517	3.625674
H	4.622078	0.905056	3.797827
H	3.484462	2.159234	3.307582
H	6.038124	-0.465817	-0.610449
H	-1.978194	-3.589794	-3.016277
H	-5.568137	-1.318298	-2.336592
H	-4.224916	-2.838775	-3.765720

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	1.729052
S1	C18	1.704209
F2	C19	1.340008
F3	C20	1.340771
O4	N6	1.366000
O4	C7	1.453031
O5	C9	1.408787
O5	C14	1.411985
N6	C10	1.278192
C7	C11	1.515674
C7	C8	1.531524
C7	C9	1.517816
C8	C10	1.494825
C8	H24	1.093329
C8	H25	1.092046
C9	H27	1.098539
C9	H26	1.097592
C10	C12	1.444856
C11	H29	1.090159
C11	H28	1.090671
C11	H30	1.090181
C12	C13	1.377772
C13	C16	1.420395
C13	C17	1.492613
C14	H31	1.093848
C14	H32	1.090133
C14	C15	1.505654
C15	C20	1.387401
C15	C19	1.388943
C16	H33	1.081254
C16	C18	1.361561
C17	H35	1.088800
C17	H36	1.090568
C17	H34	1.090492
C18	H37	1.079474
C19	C21	1.379095
C20	C22	1.381886
C21	C23	1.387714
C21	H38	1.081690
C22	C23	1.385782
C22	H39	1.081604
C23	H40	1.081244

Solvation input


CPCM Dielectric	-0.03334482Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18614211	Eh
Nuclear Repulsion	2076.24036103	Eh
Electronic Energy	-3537.42650313	Eh
One Electron Energy	-6131.33218909	Eh
Two Electron Energy	2593.90568596	Eh
Potential Energy	-2917.33069755	Eh
Kinetic Energy	1456.14455544	Eh
Virial Ratio	2.00346228
Dispersion correction	-0.018924754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.61740	-7.07025	-0.45285
y	11.55297	-12.06020	-0.50723
z	2.34363	-4.63146	-2.28783
μ [Debye]			6.06662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18614211	Eh
Final Single Point Energy	-1461.20506686
CPCM Dielectric	-0.03334482	Eh
Nuclear Repulsion	2076.24036103	Eh
Dispersion correction	-0.018924754	Eh

Report data

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