methiozolin_CONF20_gas

Title:	methiozolin_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375083
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_CONF20_gas
S	2.347854	-0.929487	1.919880
F	-3.208265	-1.406496	0.871703
F	-0.441319	-0.312490	-2.744388
O	-1.397223	1.128284	1.406746
O	-2.294262	1.539833	-1.535356
N	-0.244563	0.427197	1.552432
C	-1.183693	2.278593	0.561353
C	0.178624	2.011195	-0.086200
C	-2.345291	2.388054	-0.426724
C	0.644793	0.854166	0.744959
C	-1.161551	3.508139	1.459680
C	1.940971	0.213392	0.693235
C	2.928481	0.311902	-0.257073
C	-2.852627	0.254206	-1.416121
C	-1.876655	-0.797081	-0.955702
C	4.017011	-0.555165	0.034397
C	2.895835	1.166451	-1.488209
C	3.839862	-1.280008	1.170982
C	-2.086024	-1.582154	0.168150
C	-0.692643	-1.035902	-1.642430
C	-1.186456	-2.534469	0.603969
C	0.242883	-1.968826	-1.246855
C	-0.017022	-2.719518	-0.111297
H	0.848389	2.869448	-0.002723
H	0.106844	1.753395	-1.143661
H	-2.342657	3.405275	-0.828854
H	-3.285724	2.269205	0.130346
H	-0.950806	4.408727	0.881346
H	-2.118011	3.646218	1.966193
H	-0.390921	3.411276	2.224890
H	-3.216656	-0.007419	-2.412660
H	-3.724036	0.265264	-0.755066
H	4.897558	-0.627242	-0.588620
H	3.834796	1.081624	-2.033216
H	2.098614	0.867750	-2.170068
H	2.753197	2.222155	-1.258848
H	4.520725	-1.992861	1.608478
H	-1.394951	-3.101837	1.499869
H	1.156646	-2.096291	-1.810744
H	0.707758	-3.447376	0.224316

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	1.725220
S1	C18	1.705814
F2	C19	1.336139
F3	C20	1.341939
O4	N6	1.356972
O4	C7	1.443432
O5	C9	1.396835
O5	C14	1.406707
N6	C10	1.274860
C7	C11	1.522913
C7	C9	1.528917
C7	C8	1.531905
C8	H25	1.090796
C8	H24	1.091857
C8	C10	1.498951
C9	H26	1.093825
C9	H27	1.099485
C10	C12	1.446839
C11	H28	1.090845
C11	H29	1.091071
C11	H30	1.090321
C12	C13	1.374033
C13	C17	1.499005
C13	C16	1.421850
C14	H32	1.093833
C14	C15	1.506556
C14	H31	1.092728
C15	C20	1.389430
C15	C19	1.386801
C16	C18	1.359634
C16	H33	1.081068
C17	H34	1.088979
C17	H36	1.089708
C17	H35	1.090741
C18	H37	1.078488
C19	C21	1.380603
C20	C22	1.379143
C21	H38	1.080747
C21	C23	1.383266
C22	H39	1.081287
C22	C23	1.385850
C23	H40	1.080611

Total SCF energy

	Value	Units
Total Energy	-1461.16695841	Eh
Nuclear Repulsion	2292.40594992	Eh
Electronic Energy	-3753.57290832	Eh
One Electron Energy	-6562.76064810	Eh
Two Electron Energy	2809.18773978	Eh
Potential Energy	-2917.37675811	Eh
Kinetic Energy	1456.20979970	Eh
Virial Ratio	2.00340415
Dispersion correction	-0.027013189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.10806	-6.35930	0.74877
y	15.35563	-14.89595	0.45967
z	-3.12541	2.69206	-0.43335
μ [Debye]			2.49011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16695841	Eh
Final Single Point Energy	-1461.19397159
Nuclear Repulsion	2292.40594992	Eh
Dispersion correction	-0.027013189	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License