methiozolin_CONF51_gas

Title:	methiozolin_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375056
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_CONF51_gas
S	3.400226	0.771947	-0.910287
F	-0.845504	-0.827710	-2.431148
F	-4.697827	-1.731645	0.071724
O	-0.231352	1.772789	2.182129
O	-2.141690	1.130241	-0.797417
N	1.036983	1.281941	2.194841
C	-0.677050	2.015311	0.830380
C	0.573995	1.786592	-0.023395
C	-1.751804	0.970596	0.540939
C	1.522111	1.268158	1.014611
C	-1.216603	3.430418	0.746809
C	2.865494	0.818612	0.730623
C	3.852937	0.406102	1.595335
C	-3.154340	0.270276	-1.238112
C	-2.784177	-1.192290	-1.170346
C	5.037591	0.056040	0.896143
C	3.718511	0.334216	3.080905
C	4.939337	0.200935	-0.453395
C	-1.624165	-1.680932	-1.760683
C	-3.560559	-2.133042	-0.507856
C	-1.236834	-3.003715	-1.693199
C	-3.223907	-3.470427	-0.417565
C	-2.049716	-3.897278	-1.013282
H	0.952064	2.707669	-0.476589
H	0.411034	1.077561	-0.837212
H	-2.601294	1.108766	1.225993
H	-1.342072	-0.032005	0.728828
H	-1.559217	3.649835	-0.263315
H	-2.056417	3.572868	1.427871
H	-0.442807	4.151879	1.009815
H	-3.354660	0.551796	-2.273858
H	-4.080151	0.437036	-0.676949
H	5.933472	-0.292526	1.390516
H	4.654039	0.012242	3.536223
H	3.444448	1.300234	3.504548
H	2.934415	-0.362046	3.378145
H	5.694301	0.003722	-1.197214
H	-0.318361	-3.321574	-2.166355
H	-3.870753	-4.155326	0.112459
H	-1.764620	-4.938140	-0.949774

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	1.726471
S1	C18	1.704015
F2	C19	1.335599
F3	C20	1.338062
O4	C7	1.443845
O4	N6	1.360061
O5	C14	1.399719
O5	C9	1.403102
N6	C10	1.276120
C7	C8	1.531783
C7	C9	1.526533
C7	C11	1.516783
C8	H24	1.093940
C8	H25	1.091595
C8	C10	1.498384
C9	H27	1.099269
C9	H26	1.100011
C10	C12	1.444790
C11	H28	1.088981
C11	H29	1.090608
C11	H30	1.090155
C12	C13	1.375840
C13	C17	1.493371
C13	C16	1.419443
C14	H31	1.091857
C14	H32	1.095372
C14	C15	1.510203
C15	C19	1.390287
C15	C20	1.388048
C16	H33	1.080974
C16	C18	1.360846
C17	H36	1.089926
C17	H34	1.089126
C17	H35	1.089851
C18	H37	1.078021
C19	C21	1.379976
C20	C22	1.382058
C21	C23	1.386189
C21	H38	1.080973
C22	H39	1.080936
C22	C23	1.384126
C23	H40	1.081067

Total SCF energy

	Value	Units
Total Energy	-1461.17305680	Eh
Nuclear Repulsion	2093.80747942	Eh
Electronic Energy	-3554.98053622	Eh
One Electron Energy	-6165.02729974	Eh
Two Electron Energy	2610.04676352	Eh
Potential Energy	-2917.35745440	Eh
Kinetic Energy	1456.18439760	Eh
Virial Ratio	2.00342584
Dispersion correction	-0.019482908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57520	-7.53006	0.04513
y	7.52613	-8.29162	-0.76549
z	9.24234	-9.99529	-0.75295
μ [Debye]			2.73162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1730568	Eh
Final Single Point Energy	-1461.19253971
Nuclear Repulsion	2093.80747942	Eh
Dispersion correction	-0.019482908	Eh

Report data

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