methiozolin_CONF256_gas

Title:	methiozolin_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375070
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_CONF256_gas
S	2.759118	0.479129	-1.151848
F	-3.861924	-2.269453	0.535867
F	-0.483774	-0.540592	-2.201357
O	-0.455298	2.376406	1.978985
O	-1.782296	0.781361	0.094607
N	0.578000	1.492184	1.959303
C	-0.749651	2.844179	0.647468
C	0.464904	2.397584	-0.170846
C	-2.021411	2.154000	0.171429
C	1.105033	1.451412	0.799062
C	-0.945253	4.347494	0.701968
C	2.225254	0.595135	0.485265
C	2.979747	-0.197202	1.318933
C	-2.726413	0.060136	-0.648381
C	-2.199232	-1.332930	-0.821458
C	3.992566	-0.885312	0.601208
C	2.774530	-0.330378	2.791923
C	3.994844	-0.617861	-0.733314
C	-2.762424	-2.439504	-0.205184
C	-1.055913	-1.572932	-1.574128
C	-2.245975	-3.716030	-0.326283
C	-0.494851	-2.824319	-1.720692
C	-1.103698	-3.897003	-1.087249
H	1.143728	3.223366	-0.405574
H	0.194075	1.918829	-1.112911
H	-2.293124	2.567691	-0.813176
H	-2.849620	2.382301	0.858509
H	-0.051764	4.836395	1.088688
H	-1.144553	4.747690	-0.292623
H	-1.781474	4.617284	1.348004
H	-2.883344	0.522645	-1.633504
H	-3.702345	0.044272	-0.151136
H	4.696383	-1.557448	1.071948
H	1.800116	-0.762159	3.019926
H	3.543343	-0.964057	3.232047
H	2.801320	0.638833	3.289513
H	4.660479	-1.008334	-1.486150
H	-2.729100	-4.544058	0.173183
H	0.400803	-2.949764	-2.312596
H	-0.680646	-4.886880	-1.188002

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	1.725864
S1	C18	1.704575
F2	C19	1.336778
F3	C20	1.336595
O4	N6	1.360125
O4	C7	1.441663
O5	C14	1.401269
O5	C9	1.395427
N6	C10	1.274984
C7	C9	1.523264
C7	C11	1.516966
C7	C8	1.531087
C8	C10	1.498575
C8	H24	1.094447
C8	H25	1.090890
C9	H27	1.100059
C9	H26	1.102005
C10	C12	1.444498
C11	H30	1.090603
C11	H29	1.090453
C11	H28	1.089449
C12	C13	1.375522
C13	C17	1.493168
C13	C16	1.419305
C14	H31	1.099550
C14	C15	1.499503
C14	H32	1.095421
C15	C20	1.389709
C15	C19	1.386176
C16	H33	1.081074
C16	C18	1.361060
C17	H34	1.089910
C17	H35	1.089189
C17	H36	1.089809
C18	H37	1.078101
C19	C21	1.382354
C20	C22	1.379218
C21	H38	1.080975
C21	C23	1.384419
C22	C23	1.386577
C22	H39	1.080871
C23	H40	1.081194

Total SCF energy

	Value	Units
Total Energy	-1461.17091125	Eh
Nuclear Repulsion	2163.87487186	Eh
Electronic Energy	-3625.04578311	Eh
One Electron Energy	-6305.68697470	Eh
Two Electron Energy	2680.64119158	Eh
Potential Energy	-2917.36605866	Eh
Kinetic Energy	1456.19514740	Eh
Virial Ratio	2.00341696
Dispersion correction	-0.020356367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21694	-5.20810	0.00884
y	11.14755	-11.33573	-0.18818
z	6.03389	-7.17630	-1.14241
μ [Debye]			2.94299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17091125	Eh
Final Single Point Energy	-1461.19126762
Nuclear Repulsion	2163.87487186	Eh
Dispersion correction	-0.020356367	Eh

Report data

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