methiozolin_CONF112_gas

Title:	methiozolin_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375112
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_CONF112_gas
S	3.156026	2.740085	1.826553
F	-3.796590	-0.873644	1.364076
F	-3.400761	-0.479907	-3.280619
O	1.507611	-1.200168	-0.520852
O	-1.621002	0.516108	-0.028065
N	2.632995	-0.444513	-0.424751
C	0.433763	-0.630937	0.260204
C	1.097719	0.515860	1.028622
C	-0.599953	-0.128987	-0.744309
C	2.462542	0.507766	0.407211
C	-0.133354	-1.714273	1.158136
C	3.506375	1.453126	0.729883
C	4.810390	1.502725	0.294251
C	-2.820625	0.692868	-0.733240
C	-3.545790	-0.612729	-0.946314
C	5.506169	2.596998	0.871675
C	5.435774	0.540386	-0.661383
C	4.744826	3.346648	1.714315
C	-3.972388	-1.371751	0.137959
C	-3.776546	-1.167385	-2.196569
C	-4.571922	-2.607559	0.010121
C	-4.376861	-2.399301	-2.381402
C	-4.767498	-3.117547	-1.264477
H	1.154290	0.325964	2.104480
H	0.581306	1.469518	0.902505
H	-0.978790	-0.987670	-1.314314
H	-0.127648	0.557056	-1.462277
H	0.633148	-2.090033	1.836153
H	-0.957584	-1.326231	1.754529
H	-0.506865	-2.554413	0.571192
H	-2.652066	1.191825	-1.693348
H	-3.432296	1.364818	-0.129313
H	6.544205	2.812372	0.660552
H	5.363710	-0.485979	-0.302044
H	4.937741	0.559617	-1.630872
H	6.487758	0.778697	-0.812227
H	5.038895	4.221473	2.271463
H	-4.878751	-3.153605	0.891173
H	-4.526267	-2.783798	-3.380530
H	-5.232786	-4.085781	-1.386760

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	1.704348
S1	C12	1.726758
F2	C19	1.335057
F3	C20	1.337537
O4	C7	1.444722
O4	N6	1.358948
O5	C9	1.404170
O5	C14	1.402716
N6	C10	1.275951
C7	C8	1.531812
C7	C9	1.526293
C7	C11	1.517076
C8	H24	1.093952
C8	C10	1.499653
C8	H25	1.091811
C9	H27	1.099639
C9	H26	1.098071
C10	C12	1.444787
C11	H30	1.090802
C11	H29	1.088860
C11	H28	1.090150
C12	C13	1.375751
C13	C16	1.419493
C13	C17	1.493465
C14	H32	1.091048
C14	H31	1.095070
C14	C15	1.508592
C15	C20	1.387094
C15	C19	1.390593
C16	C18	1.360757
C16	H33	1.080961
C17	H35	1.090099
C17	H34	1.089836
C17	H36	1.089136
C18	H37	1.078058
C19	C21	1.379494
C20	C22	1.382808
C21	C23	1.386700
C21	H38	1.081001
C22	H39	1.080933
C22	C23	1.384195
C23	H40	1.081167

Total SCF energy

	Value	Units
Total Energy	-1461.17337546	Eh
Nuclear Repulsion	2042.97186934	Eh
Electronic Energy	-3504.14524480	Eh
One Electron Energy	-6063.32259361	Eh
Two Electron Energy	2559.17734881	Eh
Potential Energy	-2917.35645032	Eh
Kinetic Energy	1456.18307487	Eh
Virial Ratio	2.00342697
Dispersion correction	-0.019459338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.56898	-14.30772	-0.73874
y	-3.16576	3.15913	-0.00663
z	1.56152	-1.36640	0.19512
μ [Debye]			1.94220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17337546	Eh
Final Single Point Energy	-1461.1928348
Nuclear Repulsion	2042.97186934	Eh
Dispersion correction	-0.019459338	Eh

Report data

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