methiozolin_CONF43_gas

Title:	methiozolin_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375060
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_CONF43_gas
S	4.346153	1.403520	-0.858284
F	-3.000025	-3.513757	-0.285680
F	-3.740918	0.751000	-2.063180
O	0.408547	0.479844	1.865463
O	-1.111496	-0.328286	-1.295059
N	1.758996	0.548127	1.980453
C	-0.013519	0.743723	0.508522
C	1.292126	1.018389	-0.245740
C	-0.708823	-0.527579	0.034132
C	2.291374	0.842011	0.858805
C	-0.954767	1.934398	0.521188
C	3.718814	0.993462	0.696628
C	4.723518	0.864063	1.627898
C	-1.916193	-1.348983	-1.822154
C	-3.292309	-1.376391	-1.203847
C	5.997227	1.103253	1.049627
C	4.521487	0.518080	3.066397
C	5.948286	1.404228	-0.276583
C	-3.775639	-2.436244	-0.450055
C	-4.149765	-0.289606	-1.334881
C	-5.024417	-2.438184	0.143596
C	-5.404483	-0.239394	-0.763128
C	-5.834092	-1.327164	-0.018267
H	1.330711	2.026721	-0.666548
H	1.464955	0.324263	-1.071523
H	-1.563703	-0.732377	0.693077
H	-0.020598	-1.382212	0.115657
H	-1.821012	1.742213	1.154878
H	-0.446590	2.819549	0.904456
H	-1.313359	2.153445	-0.483212
H	-1.437518	-2.328380	-1.715355
H	-1.996240	-1.150015	-2.891992
H	6.919039	1.051162	1.611896
H	5.475778	0.478263	3.589643
H	3.884589	1.247149	3.567190
H	4.026599	-0.446346	3.179778
H	6.771962	1.625346	-0.936109
H	-5.347006	-3.293077	0.721213
H	-6.027851	0.632891	-0.901809
H	-6.813239	-1.307858	0.439832

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	C18	1.704467
S1	C12	1.726109
F2	C19	1.337771
F3	C20	1.334330
O4	N6	1.357055
O4	C7	1.445358
O5	C9	1.403072
O5	C14	1.402565
N6	C10	1.275887
C7	C8	1.532665
C7	C11	1.517832
C7	C9	1.524697
C8	H24	1.093298
C8	H25	1.092519
C8	C10	1.499875
C9	H26	1.098622
C9	H27	1.100317
C10	C12	1.444584
C11	H29	1.090243
C11	H30	1.088756
C11	H28	1.090357
C12	C13	1.376023
C13	C16	1.419135
C13	C17	1.493252
C14	H32	1.091123
C14	H31	1.095333
C14	C15	1.508890
C15	C19	1.387479
C15	C20	1.390504
C16	H33	1.081017
C16	C18	1.360814
C17	H34	1.089056
C17	H36	1.089902
C17	H35	1.089942
C18	H37	1.078105
C19	C21	1.382705
C20	C22	1.379761
C21	H38	1.080994
C21	C23	1.384247
C22	H39	1.081065
C22	C23	1.386588
C23	H40	1.081183

Total SCF energy

	Value	Units
Total Energy	-1461.17364663	Eh
Nuclear Repulsion	2031.82307140	Eh
Electronic Energy	-3492.99671803	Eh
One Electron Energy	-6041.02193040	Eh
Two Electron Energy	2548.02521237	Eh
Potential Energy	-2917.35722599	Eh
Kinetic Energy	1456.18357936	Eh
Virial Ratio	2.00342681
Dispersion correction	-0.019030695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14973	-9.68079	-0.53105
y	5.79831	-5.90452	-0.10621
z	9.04498	-9.56109	-0.51611
μ [Debye]			1.90155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17364663	Eh
Final Single Point Energy	-1461.19267733
Nuclear Repulsion	2031.8230714	Eh
Dispersion correction	-0.019030695	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License