methiozolin_CONF14_water

Title:	methiozolin_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374914
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_CONF14_water
S	3.060132	1.114111	-0.939756
F	-3.691281	-1.283665	0.740348
F	-0.207810	-0.733894	-2.333939
O	-1.153296	0.919671	1.466373
O	-2.119721	1.413299	-1.451046
N	0.053433	0.283942	1.446638
C	-1.110415	2.146361	0.688687
C	0.254545	2.089673	0.001487
C	-2.295178	2.168728	-0.274626
C	0.851937	0.881605	0.648789
C	-1.224261	3.309512	1.659800
C	2.186496	0.401937	0.372102
C	2.916091	-0.597616	0.976437
C	-2.748657	0.153194	-1.521976
C	-1.996433	-0.961250	-0.843790
C	4.180973	-0.766587	0.351544
C	2.473338	-1.413476	2.145684
C	4.393628	0.082515	-0.691228
C	-2.498742	-1.652598	0.248067
C	-0.750796	-1.380378	-1.291112
C	-1.843004	-2.706517	0.852391
C	-0.048058	-2.428001	-0.732047
C	-0.610251	-3.091776	0.348038
H	0.849591	2.984842	0.192865
H	0.191512	1.965971	-1.081704
H	-2.439185	3.206118	-0.588017
H	-3.203299	1.870400	0.263258
H	-2.185226	3.305112	2.177186
H	-0.431834	3.268258	2.408005
H	-1.132359	4.257131	1.128884
H	-2.838763	-0.076201	-2.585467
H	-3.767418	0.209556	-1.131465
H	4.906283	-1.499249	0.677530
H	2.107209	-0.788993	2.960507
H	1.663084	-2.093671	1.879128
H	3.299818	-2.013117	2.523884
H	5.265796	0.153396	-1.323249
H	-2.287214	-3.212470	1.698915
H	0.915861	-2.714549	-1.130529
H	-0.080471	-3.917077	0.803412

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	1.704162
S1	C12	1.729567
F2	C19	1.341865
F3	C20	1.341739
O4	C7	1.453067
O4	N6	1.364088
O5	C9	1.409050
O5	C14	1.410126
N6	C10	1.277252
C7	C11	1.519520
C7	C9	1.527133
C7	C8	1.529239
C8	C10	1.495094
C8	H24	1.091803
C8	H25	1.092052
C9	H26	1.093220
C9	H27	1.096815
C10	C12	1.444882
C11	H30	1.090092
C11	H28	1.091403
C11	H29	1.090621
C12	C13	1.377184
C13	C17	1.492915
C13	C16	1.420904
C14	C15	1.505909
C14	H32	1.092497
C14	H31	1.091675
C15	C19	1.386517
C15	C20	1.388300
C16	H33	1.081265
C16	C18	1.361459
C17	H36	1.088886
C17	H34	1.089939
C17	H35	1.090976
C18	H37	1.079422
C19	C21	1.380560
C20	C22	1.379822
C21	C23	1.386534
C21	H38	1.081626
C22	H39	1.081683
C22	C23	1.386810
C23	H40	1.081274

Solvation input


CPCM Dielectric	-0.02901005Eh
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	-1461.18159979	Eh
Nuclear Repulsion	2255.78726479	Eh
Electronic Energy	-3716.96886458	Eh
One Electron Energy	-6491.03391353	Eh
Two Electron Energy	2774.06504895	Eh
Potential Energy	-2917.33579747	Eh
Kinetic Energy	1456.15419769	Eh
Virial Ratio	2.00345252
Dispersion correction	-0.025204222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30569	-3.52942	0.77627
y	6.54144	-6.28357	0.25788
z	9.65508	-9.70856	-0.05347
μ [Debye]			2.08358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18159979	Eh
Final Single Point Energy	-1461.20680401
CPCM Dielectric	-0.02901005	Eh
Nuclear Repulsion	2255.78726479	Eh
Dispersion correction	-0.025204222	Eh

Report data

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