methiozolin_CONF240_gas

Title:	methiozolin_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375075
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_CONF240_gas
S	2.793485	0.551360	-1.128018
F	-3.823541	-2.291999	0.526052
F	-0.451921	-0.528997	-2.198227
O	-0.476504	2.392594	1.980746
O	-1.779361	0.781717	0.092996
N	0.555991	1.507369	1.964214
C	-0.769079	2.855834	0.646981
C	0.453633	2.418963	-0.163774
C	-2.032048	2.152476	0.165838
C	1.087110	1.466946	0.805709
C	-0.979562	4.357356	0.698051
C	2.202702	0.605104	0.492696
C	2.914037	-0.236184	1.316637
C	-2.709287	0.049626	-0.657064
C	-2.165509	-1.337908	-0.825331
C	3.940419	-0.910075	0.605118
C	2.652920	-0.432647	2.773773
C	3.994012	-0.585990	-0.715859
C	-2.719185	-2.450267	-0.210497
C	-1.016507	-1.566560	-1.572848
C	-2.189147	-3.721460	-0.329064
C	-0.441677	-2.812122	-1.716369
C	-1.041984	-3.890936	-1.085345
H	1.132182	3.248855	-0.384360
H	0.193442	1.947052	-1.112059
H	-2.302812	2.561246	-0.820746
H	-2.865417	2.373915	0.848457
H	-1.181625	4.753594	-0.297617
H	-1.819381	4.620198	1.342317
H	-0.091652	4.856217	1.084800
H	-2.862993	0.509520	-1.643726
H	-3.689157	0.023440	-0.168173
H	4.615362	-1.614826	1.070474
H	3.368567	-1.133971	3.201629
H	2.720972	0.506037	3.323946
H	1.647511	-0.815941	2.949073
H	4.680443	-0.955352	-1.460709
H	-2.665941	-4.554199	0.168768
H	0.457699	-2.928520	-2.304466
H	-0.608338	-4.876483	-1.184331

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	1.725870
S1	C18	1.704320
F2	C19	1.336845
F3	C20	1.336560
O4	C7	1.441916
O4	N6	1.360126
O5	C9	1.395757
O5	C14	1.401182
N6	C10	1.275090
C7	C11	1.517063
C7	C9	1.523582
C7	C8	1.530753
C8	H24	1.094444
C8	H25	1.090708
C8	C10	1.499175
C9	H26	1.101705
C9	H27	1.099776
C10	C12	1.444055
C11	H29	1.090624
C11	H28	1.090499
C11	H30	1.089413
C12	C13	1.375733
C13	C16	1.419101
C13	C17	1.493327
C14	H31	1.099377
C14	C15	1.499753
C14	H32	1.095375
C15	C20	1.389701
C15	C19	1.386333
C16	H33	1.081100
C16	C18	1.361207
C17	H34	1.089526
C17	H36	1.090180
C17	H35	1.090160
C18	H37	1.078155
C19	C21	1.382364
C20	C22	1.379294
C21	H38	1.081029
C21	C23	1.384437
C22	H39	1.080872
C22	C23	1.386506
C23	H40	1.081272

Total SCF energy

	Value	Units
Total Energy	-1461.17092808	Eh
Nuclear Repulsion	2166.58349139	Eh
Electronic Energy	-3627.75441947	Eh
One Electron Energy	-6311.10488689	Eh
Two Electron Energy	2683.35046742	Eh
Potential Energy	-2917.36239977	Eh
Kinetic Energy	1456.19147169	Eh
Virial Ratio	2.00341951
Dispersion correction	-0.020435399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.74516	-4.74194	0.00322
y	10.81116	-11.01552	-0.20436
z	5.94506	-7.09491	-1.14984
μ [Debye]			2.96848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17092808	Eh
Final Single Point Energy	-1461.19136348
Nuclear Repulsion	2166.58349139	Eh
Dispersion correction	-0.020435399	Eh

Report data

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