methiozolin_CONF162_gas

Title:	methiozolin_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375097
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_CONF162_gas
S	3.776237	0.652077	-0.752595
F	-4.598575	-0.296278	-0.377742
F	-1.362020	-3.539358	-1.311614
O	0.190523	2.163609	2.180121
O	-1.577026	-0.290627	0.229640
N	1.537917	1.966332	2.204953
C	-0.375693	1.616073	0.972581
C	0.837630	1.405327	0.066094
C	-1.009817	0.285324	1.372931
C	1.942818	1.539871	1.071948
C	-1.398908	2.590781	0.424372
C	3.334738	1.268373	0.798293
C	4.435593	1.437166	1.606286
C	-2.234549	-1.504253	0.479229
C	-2.952340	-1.906869	-0.773616
C	5.628849	1.057140	0.938280
C	4.404207	1.955045	3.006817
C	5.427829	0.617348	-0.333880
C	-4.111549	-1.252589	-1.171797
C	-2.482949	-2.886804	-1.635422
C	-4.788286	-1.551840	-2.336439
C	-3.122694	-3.227187	-2.812714
C	-4.280562	-2.548802	-3.155192
H	0.927981	2.173147	-0.709117
H	0.821386	0.438646	-0.440377
H	-1.769909	0.464984	2.147377
H	-0.245081	-0.372266	1.814850
H	-0.935466	3.554814	0.215557
H	-1.832358	2.210894	-0.498923
H	-2.211183	2.751378	1.133768
H	-2.954816	-1.396175	1.300925
H	-1.526396	-2.282466	0.785507
H	6.605116	1.115323	1.398716
H	3.805385	1.316509	3.656181
H	5.411579	2.012191	3.417212
H	3.955415	2.946904	3.057128
H	6.166360	0.276557	-1.041615
H	-5.689832	-1.013291	-2.593259
H	-2.715439	-4.004562	-3.443919
H	-4.794322	-2.798812	-4.073152

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	1.726266
S1	C18	1.704196
F2	C19	1.335009
F3	C20	1.336847
O4	N6	1.361986
O4	C7	1.441717
O5	C9	1.400200
O5	C14	1.402683
N6	C10	1.276524
C7	C8	1.529145
C7	C11	1.515770
C7	C9	1.527510
C8	C10	1.500428
C8	H24	1.094835
C8	H25	1.091443
C9	H26	1.099902
C9	H27	1.101153
C10	C12	1.444313
C11	H28	1.089836
C11	H30	1.090332
C11	H29	1.088424
C12	C13	1.375945
C13	C17	1.493543
C13	C16	1.419335
C14	H31	1.098021
C14	H32	1.095857
C14	C15	1.498981
C15	C20	1.386835
C15	C19	1.389387
C16	H33	1.080964
C16	C18	1.360962
C17	H35	1.089260
C17	H36	1.089830
C17	H34	1.089949
C18	H37	1.078172
C19	C21	1.379824
C20	C22	1.382444
C21	C23	1.386389
C21	H38	1.081100
C22	C23	1.384975
C22	H39	1.081013
C23	H40	1.081252

Total SCF energy

	Value	Units
Total Energy	-1461.17465873	Eh
Nuclear Repulsion	2025.60700907	Eh
Electronic Energy	-3486.78166780	Eh
One Electron Energy	-6028.58019587	Eh
Two Electron Energy	2541.79852807	Eh
Potential Energy	-2917.35981124	Eh
Kinetic Energy	1456.18515251	Eh
Virial Ratio	2.00342642
Dispersion correction	-0.018011972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17999	-8.43652	-0.25653
y	10.52210	-11.17896	-0.65686
z	7.31648	-8.30538	-0.98890
μ [Debye]			3.08721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17465873	Eh
Final Single Point Energy	-1461.1926707
Nuclear Repulsion	2025.60700907	Eh
Dispersion correction	-0.018011972	Eh

Report data

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