methiozolin_CONF45_gas

Title:	methiozolin_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375059
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_CONF45_gas
S	4.209616	1.341535	-0.900271
F	-2.632609	-3.209595	0.222323
F	-3.732534	0.424076	-2.507795
O	0.336875	0.882636	2.018203
O	-1.039443	-0.152059	-1.144148
N	1.689193	0.724452	2.058823
C	-0.105187	1.078223	0.658931
C	1.180950	1.408533	-0.098888
C	-0.693236	-0.259095	0.211497
C	2.199709	0.991353	0.919404
C	-1.138936	2.185711	0.637703
C	3.620808	0.930752	0.669217
C	4.646815	0.587888	1.519375
C	-1.692028	-1.278141	-1.667066
C	-3.112982	-1.393028	-1.177151
C	5.904994	0.667077	0.867768
C	4.479284	0.183668	2.947088
C	5.823477	1.059019	-0.433162
C	-3.528992	-2.333281	-0.246043
C	-4.085213	-0.499074	-1.610379
C	-4.825731	-2.407851	0.227767
C	-5.392822	-0.529492	-1.171765
C	-5.754166	-1.495283	-0.244416
H	1.277348	2.474622	-0.328368
H	1.264731	0.868497	-1.042985
H	-1.564764	-0.488019	0.840075
H	0.042016	-1.063236	0.366811
H	-0.707774	3.122121	0.992258
H	-1.511144	2.339945	-0.374295
H	-1.989813	1.941227	1.275067
H	-1.140708	-2.197831	-1.442691
H	-1.684578	-1.160436	-2.751257
H	6.839926	0.437155	1.359234
H	3.836355	-0.691619	3.041969
H	5.443865	-0.048296	3.396639
H	4.007563	0.972417	3.533218
H	6.630200	1.194937	-1.135268
H	-5.094904	-3.162920	0.953029
H	-6.108651	0.187811	-1.548695
H	-6.773133	-1.535590	0.114963

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	1.703688
S1	C12	1.725900
F2	C19	1.338206
F3	C20	1.334895
O4	C7	1.442669
O4	N6	1.362144
O5	C9	1.403242
O5	C14	1.402630
N6	C10	1.276769
C7	C9	1.527880
C7	C8	1.528902
C7	C11	1.515129
C8	C10	1.499609
C8	H24	1.094760
C8	H25	1.090861
C9	H27	1.100618
C9	H26	1.098671
C10	C12	1.444226
C11	H29	1.089251
C11	H28	1.090171
C11	H30	1.090870
C12	C13	1.375869
C13	C17	1.493260
C13	C16	1.419111
C14	H32	1.090587
C14	H31	1.095503
C14	C15	1.507424
C15	C19	1.387120
C15	C20	1.389990
C16	H33	1.080972
C16	C18	1.361133
C17	H35	1.089183
C17	H34	1.090178
C17	H36	1.090043
C18	H37	1.078067
C19	C21	1.382602
C20	C22	1.379547
C21	C23	1.384821
C21	H38	1.081013
C22	H39	1.081208
C22	C23	1.386830
C23	H40	1.081236

Total SCF energy

	Value	Units
Total Energy	-1461.17446497	Eh
Nuclear Repulsion	2040.44787937	Eh
Electronic Energy	-3501.62234434	Eh
One Electron Energy	-6058.27401078	Eh
Two Electron Energy	2556.65166644	Eh
Potential Energy	-2917.35839635	Eh
Kinetic Energy	1456.18393137	Eh
Virial Ratio	2.00342713
Dispersion correction	-0.018951604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.38938	-8.90588	-0.51650
y	5.47118	-5.68393	-0.21275
z	8.88629	-9.47355	-0.58726
μ [Debye]			2.06011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17446497	Eh
Final Single Point Energy	-1461.19341658
Nuclear Repulsion	2040.44787937	Eh
Dispersion correction	-0.018951604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License