methiozolin_CONF187_gas

Title:	methiozolin_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375090
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_CONF187_gas
S	3.779126	0.349461	-0.737139
F	-0.898981	-2.933581	-0.904519
F	-4.711841	-0.384855	-0.003788
O	-0.087735	2.266323	1.528795
O	-1.107428	-0.197659	0.629230
N	1.170373	1.843499	1.800768
C	-0.430271	2.027695	0.146639
C	0.861811	1.475918	-0.468393
C	-1.569441	1.022144	0.125911
C	1.733038	1.396324	0.747359
C	-0.871287	3.344314	-0.469210
C	3.086244	0.889791	0.747752
C	3.970833	0.761202	1.793258
C	-2.109639	-1.145233	0.878258
C	-2.770932	-1.637201	-0.385497
C	5.210438	0.223813	1.357497
C	3.683150	1.130767	3.211052
C	5.252375	-0.044134	0.023945
C	-2.111048	-2.499025	-1.253135
C	-4.029725	-1.221492	-0.794124
C	-2.650424	-2.935344	-2.446536
C	-4.616376	-1.623417	-1.979574
C	-3.912032	-2.484829	-2.803949
H	1.287709	2.150543	-1.217150
H	0.732417	0.500906	-0.942754
H	-1.937466	0.922387	-0.906410
H	-2.402435	1.413346	0.728314
H	-1.749255	3.748170	0.036198
H	-0.074612	4.084793	-0.399672
H	-1.117766	3.214531	-1.523781
H	-2.865453	-0.746195	1.563318
H	-1.621840	-1.974819	1.389760
H	6.041835	0.043434	2.024441
H	2.812449	0.598313	3.593342
H	4.535323	0.900025	3.848953
H	3.457858	2.192683	3.310262
H	6.072103	-0.454330	-0.543390
H	-2.092435	-3.612108	-3.078492
H	-5.601139	-1.265418	-2.245537
H	-4.352215	-2.811382	-3.736013

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	1.725382
S1	C18	1.704297
F2	C19	1.333971
F3	C20	1.337862
O4	N6	1.354838
O4	C7	1.443825
O5	C9	1.398108
O5	C14	1.401549
N6	C10	1.275236
C7	C11	1.518964
C7	C8	1.533688
C7	C9	1.519628
C8	C10	1.497807
C8	H24	1.094141
C8	H25	1.091975
C9	H27	1.099912
C9	H26	1.100491
C10	C12	1.444902
C11	H29	1.089879
C11	H28	1.090580
C11	H30	1.090741
C12	C13	1.375542
C13	C16	1.419611
C13	C17	1.493144
C14	H31	1.095351
C14	H32	1.089860
C14	C15	1.508780
C15	C20	1.387209
C15	C19	1.389598
C16	H33	1.081005
C16	C18	1.360851
C17	H35	1.089201
C17	H36	1.090076
C17	H34	1.089850
C18	H37	1.078000
C19	C21	1.380401
C20	C22	1.382387
C21	C23	1.386493
C21	H38	1.081078
C22	C23	1.384820
C22	H39	1.081045
C23	H40	1.081268

Total SCF energy

	Value	Units
Total Energy	-1461.17295566	Eh
Nuclear Repulsion	2076.86339542	Eh
Electronic Energy	-3538.03635108	Eh
One Electron Energy	-6131.33852275	Eh
Two Electron Energy	2593.30217167	Eh
Potential Energy	-2917.37019869	Eh
Kinetic Energy	1456.19724303	Eh
Virial Ratio	2.00341692
Dispersion correction	-0.018945482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23060	-6.76050	-0.52990
y	11.45061	-11.89162	-0.44102
z	2.60769	-3.98055	-1.37286
μ [Debye]			3.90480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17295566	Eh
Final Single Point Energy	-1461.19190114
Nuclear Repulsion	2076.86339542	Eh
Dispersion correction	-0.018945482	Eh

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