methiozolin_CONF198_gas

Title:	methiozolin_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375085
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_CONF198_gas
S	3.552852	0.853215	-1.033894
F	-4.640228	-1.382791	0.552655
F	-0.572619	-2.232860	-1.596167
O	-0.116838	1.957625	1.972194
O	-0.967545	-0.436979	0.745639
N	1.196102	1.622533	2.019645
C	-0.619558	1.904897	0.620133
C	0.626398	1.627475	-0.229426
C	-1.633660	0.775421	0.548482
C	1.650954	1.423958	0.845052
C	-1.282699	3.234351	0.305186
C	3.026249	1.059397	0.596369
C	4.048613	0.832989	1.488669
C	-1.800575	-1.559733	0.826210
C	-2.565409	-1.815004	-0.449485
C	5.253129	0.494426	0.818530
C	3.927242	0.923917	2.974205
C	5.136632	0.467464	-0.537026
C	-3.945373	-1.705976	-0.544709
C	-1.902484	-2.128845	-1.630411
C	-4.644056	-1.911222	-1.719920
C	-2.549847	-2.339691	-2.830867
C	-3.931674	-2.229550	-2.863793
H	0.891544	2.472995	-0.871175
H	0.525481	0.748264	-0.869063
H	-2.132376	0.809392	-0.431629
H	-2.410639	0.935609	1.310897
H	-1.663643	3.243325	-0.716721
H	-2.116921	3.433216	0.978863
H	-0.568830	4.051572	0.405344
H	-2.498468	-1.472809	1.665850
H	-1.146129	-2.405417	1.041574
H	6.175804	0.276619	1.337978
H	3.159093	0.250287	3.353687
H	4.872905	0.672975	3.452933
H	3.637273	1.925657	3.291238
H	5.900110	0.238555	-1.262890
H	-5.721107	-1.818790	-1.732676
H	-1.981435	-2.586261	-3.716879
H	-4.458623	-2.392491	-3.793743

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	1.725566
S1	C18	1.704125
F2	C19	1.338462
F3	C20	1.334366
O4	C7	1.443460
O4	N6	1.355858
O5	C14	1.400360
O5	C9	1.397317
N6	C10	1.275144
C7	C8	1.533336
C7	C9	1.519623
C7	C11	1.518682
C8	C10	1.498545
C8	H24	1.094097
C8	H25	1.091939
C9	H26	1.100222
C9	H27	1.100288
C10	C12	1.444363
C11	H28	1.090639
C11	H29	1.090557
C11	H30	1.089720
C12	C13	1.375750
C13	C16	1.419355
C13	C17	1.493257
C14	H31	1.095265
C14	H32	1.090808
C14	C15	1.509149
C15	C20	1.390163
C15	C19	1.387536
C16	H33	1.081016
C16	C18	1.360820
C17	H36	1.089989
C17	H35	1.089234
C17	H34	1.089879
C18	H37	1.078043
C19	C21	1.382536
C20	C22	1.380083
C21	C23	1.384654
C21	H38	1.081085
C22	C23	1.386601
C22	H39	1.081160
C23	H40	1.081218

Total SCF energy

	Value	Units
Total Energy	-1461.17252600	Eh
Nuclear Repulsion	2086.80171621	Eh
Electronic Energy	-3547.97424220	Eh
One Electron Energy	-6151.22877270	Eh
Two Electron Energy	2603.25453049	Eh
Potential Energy	-2917.36912889	Eh
Kinetic Energy	1456.19660290	Eh
Virial Ratio	2.00341707
Dispersion correction	-0.019177849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.14220	-5.80575	-0.66355
y	11.10373	-11.38469	-0.28095
z	4.24291	-5.64651	-1.40360
μ [Debye]			4.01034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.172526	Eh
Final Single Point Energy	-1461.19170384
Nuclear Repulsion	2086.80171621	Eh
Dispersion correction	-0.019177849	Eh

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