methiozolin_CONF50_gas

Title:	methiozolin_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375057
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_CONF50_gas
S	3.401596	0.624022	-0.952228
F	-4.176440	-1.617136	0.796286
F	-1.407070	-0.854554	-2.892925
O	-0.182187	1.924532	2.088583
O	-2.199675	1.158377	-0.789370
N	1.064206	1.384205	2.120966
C	-0.637648	2.088874	0.727937
C	0.594143	1.760173	-0.121526
C	-1.746627	1.060344	0.534518
C	1.533924	1.271280	0.939767
C	-1.135309	3.510762	0.553388
C	2.857949	0.753981	0.680713
C	3.821924	0.334686	1.568561
C	-3.243431	0.280612	-1.114917
C	-2.825827	-1.167123	-1.062644
C	4.996382	-0.088200	0.893071
C	3.675081	0.321782	3.054653
C	4.914420	0.011246	-0.461689
C	-3.291441	-2.057252	-0.105788
C	-1.891375	-1.674927	-1.957113
C	-2.880866	-3.375165	-0.032760
C	-1.446183	-2.980565	-1.928408
C	-1.952156	-3.828281	-0.954730
H	1.001934	2.636511	-0.633977
H	0.392571	1.009971	-0.889397
H	-2.559441	1.253461	1.249712
H	-1.349698	0.058834	0.755032
H	-1.955352	3.727551	1.238780
H	-0.334047	4.223635	0.749010
H	-1.493156	3.669188	-0.462824
H	-3.553131	0.540272	-2.128092
H	-4.109569	0.440718	-0.464000
H	5.873489	-0.454327	1.408052
H	4.589054	-0.034876	3.527562
H	3.452002	1.315372	3.442936
H	2.852241	-0.319680	3.369981
H	5.666277	-0.244125	-1.190913
H	-3.278008	-4.024837	0.734597
H	-0.719615	-3.322131	-2.652295
H	-1.614554	-4.854602	-0.913179

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	1.725960
S1	C18	1.704335
F2	C19	1.338157
F3	C20	1.335405
O4	N6	1.358859
O4	C7	1.444234
O5	C14	1.402098
O5	C9	1.402691
N6	C10	1.276173
C7	C8	1.531973
C7	C9	1.524834
C7	C11	1.516542
C8	H24	1.094015
C8	H25	1.092273
C8	C10	1.499516
C9	H27	1.099637
C9	H26	1.099756
C10	C12	1.444905
C11	H30	1.088963
C11	H28	1.090518
C11	H29	1.090173
C12	C13	1.375983
C13	C17	1.493385
C13	C16	1.419321
C14	H31	1.090807
C14	H32	1.095227
C14	C15	1.507668
C15	C20	1.389655
C15	C19	1.387335
C16	H33	1.081005
C16	C18	1.360875
C17	H36	1.089941
C17	H34	1.089126
C17	H35	1.089839
C18	H37	1.078087
C19	C21	1.382317
C20	C22	1.379750
C21	H38	1.081033
C21	C23	1.384863
C22	H39	1.081009
C22	C23	1.386607
C23	H40	1.081220

Total SCF energy

	Value	Units
Total Energy	-1461.17435504	Eh
Nuclear Repulsion	2092.39603739	Eh
Electronic Energy	-3553.57039243	Eh
One Electron Energy	-6162.16893550	Eh
Two Electron Energy	2608.59854307	Eh
Potential Energy	-2917.36199173	Eh
Kinetic Energy	1456.18763669	Eh
Virial Ratio	2.00342450
Dispersion correction	-0.019362974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78005	-7.71448	0.06558
y	7.51291	-8.34521	-0.83230
z	8.62107	-9.33569	-0.71462
μ [Debye]			2.79332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17435504	Eh
Final Single Point Energy	-1461.19371801
Nuclear Repulsion	2092.39603739	Eh
Dispersion correction	-0.019362974	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License