methiozolin_CONF159_gas

Title:	methiozolin_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375099
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_CONF159_gas
S	3.928284	-0.299330	0.012280
F	-3.189603	-3.317778	0.767817
F	-3.443535	0.201514	-2.304668
O	0.339858	2.795537	1.164284
O	-1.678622	0.055990	-0.010794
N	1.611274	2.493372	1.535818
C	-0.148303	1.855992	0.182428
C	1.079302	1.009487	-0.168956
C	-1.229411	1.037717	0.883070
C	2.062701	1.524356	0.838962
C	-0.706316	2.632877	-0.994655
C	3.405400	1.016080	0.999782
C	4.403109	1.438863	1.847563
C	-2.910267	-0.513844	0.343033
C	-3.290400	-1.506452	-0.714884
C	5.586162	0.674651	1.673239
C	4.279553	2.557388	2.828836
C	5.478071	-0.291445	0.720842
C	-3.397080	-2.868126	-0.474518
C	-3.521065	-1.101516	-2.024300
C	-3.717335	-3.787078	-1.456413
C	-3.841873	-1.977048	-3.041228
C	-3.936015	-3.328202	-2.744178
H	1.433175	1.183700	-1.189338
H	0.899681	-0.063419	-0.074821
H	-2.045946	1.709338	1.186206
H	-0.824729	0.584812	1.800408
H	-1.105950	1.954929	-1.747147
H	-1.510839	3.298559	-0.679346
H	0.071531	3.240445	-1.457429
H	-3.685701	0.261136	0.421588
H	-2.857544	-1.002983	1.321839
H	6.488495	0.846382	2.243041
H	4.021149	3.494748	2.336526
H	3.489058	2.367124	3.554718
H	5.214374	2.699272	3.369292
H	6.229808	-0.996442	0.404668
H	-3.788963	-4.837446	-1.211256
H	-4.013805	-1.605359	-4.041680
H	-4.186339	-4.030866	-3.526884

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	1.725941
S1	C18	1.704102
F2	C19	1.337397
F3	C20	1.335105
O4	N6	1.358617
O4	C7	1.443983
O5	C14	1.402446
O5	C9	1.401632
N6	C10	1.276083
C7	C11	1.516724
C7	C8	1.532010
C7	C9	1.526194
C8	H24	1.093963
C8	H25	1.091903
C8	C10	1.499354
C9	H27	1.100182
C9	H26	1.099862
C10	C12	1.444662
C11	H30	1.090112
C11	H29	1.090784
C11	H28	1.088837
C12	C13	1.375828
C13	C17	1.493071
C13	C16	1.419163
C14	H32	1.095490
C14	H31	1.099119
C14	C15	1.499653
C15	C19	1.386835
C15	C20	1.389874
C16	H33	1.080912
C16	C18	1.360913
C17	H36	1.089089
C17	H34	1.089856
C17	H35	1.089948
C18	H37	1.078005
C19	C21	1.382445
C20	C22	1.379716
C21	H38	1.080974
C21	C23	1.384459
C22	C23	1.386621
C22	H39	1.081026
C23	H40	1.081216

Total SCF energy

	Value	Units
Total Energy	-1461.17330912	Eh
Nuclear Repulsion	2021.47964128	Eh
Electronic Energy	-3482.65295041	Eh
One Electron Energy	-6020.35039768	Eh
Two Electron Energy	2537.69744727	Eh
Potential Energy	-2917.35955275	Eh
Kinetic Energy	1456.18624363	Eh
Virial Ratio	2.00342474
Dispersion correction	-0.018109273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.60853	-9.89504	-0.28651
y	11.43488	-12.40324	-0.96836
z	4.06446	-4.76452	-0.70006
μ [Debye]			3.12331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17330912	Eh
Final Single Point Energy	-1461.1914184
Nuclear Repulsion	2021.47964128	Eh
Dispersion correction	-0.018109273	Eh

Report data

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