topramezone_CONF9_octanol

Title:	topramezone_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376017
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
topramezone_CONF9_octanol
S	3.377697	-1.712923	0.014337
O	3.592883	2.461035	1.454229
O	3.485232	-3.065224	-0.526414
O	4.318323	-0.704480	-0.465047
O	-2.598071	0.241381	-2.298541
O	-5.295267	0.645337	-1.320344
N	2.690814	1.440773	1.378380
N	-5.182219	0.253054	0.955234
N	-4.289971	-0.091717	1.917523
C	1.357017	0.201291	-0.173809
C	1.706142	-1.147092	-0.283569
C	0.037173	0.590632	-0.428558
C	2.351777	1.237660	0.174391
C	-0.887595	-0.389284	-0.798633
C	2.988221	2.174388	-0.804765
C	0.776748	-2.109413	-0.640578
C	-0.525140	-1.722332	-0.901494
C	3.945707	2.906291	0.126646
C	-0.394168	2.025355	-0.332647
C	-2.299599	-0.015923	-1.137623
C	-3.260588	0.002359	-0.080445
C	3.487236	-1.823656	1.783437
C	-4.612230	0.322640	-0.244022
C	-3.147282	-0.242798	1.308554
C	-6.556823	0.500899	1.313496
H	3.489839	1.636764	-1.608220
H	2.240376	2.825374	-1.262748
H	1.053688	-3.151327	-0.720490
H	-1.257943	-2.467225	-1.184681
H	4.988586	2.647142	-0.063657
H	3.839810	3.990190	0.090373
H	-0.480904	2.474904	-1.323506
H	-1.368748	2.113634	0.147949
H	0.295701	2.632511	0.249023
H	2.748105	-2.536835	2.143746
H	4.490332	-2.175814	2.027512
H	3.316381	-0.845708	2.228328
H	-2.262722	-0.521799	1.862354
H	-6.622633	1.358241	1.980971
H	-6.972753	-0.373562	1.809866
H	-7.141693	0.706269	0.421793
H	-4.694527	0.632709	-2.084969

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	C22	1.775944
S1	C11	1.789695
S1	O4	1.459981
S1	O3	1.460374
O2	C18	1.444027
O2	N7	1.363971
O5	C20	1.225978
O6	C23	1.314968
O6	H42	0.972471
N7	C13	1.267198
N8	C23	1.329641
N8	C25	1.441983
N8	N9	1.356825
N9	C24	1.303613
C10	C13	1.478124
C10	C11	1.397166
C10	C12	1.399454
C11	C16	1.384663
C12	C19	1.501228
C12	C14	1.397278
C13	C15	1.497086
C14	C17	1.385269
C14	C20	1.499356
C15	H26	1.089128
C15	H27	1.092155
C15	C18	1.523151
C16	H28	1.081049
C16	C17	1.383048
C17	H29	1.082618
C18	H31	1.089664
C18	H30	1.091316
C19	H34	1.087611
C19	H32	1.091521
C19	H33	1.090216
C20	C21	1.428796
C21	C24	1.415012
C21	C23	1.398668
C22	H36	1.090775
C22	H37	1.087889
C22	H35	1.088467
C24	H38	1.080270
C25	H39	1.088526
C25	H41	1.085994
C25	H40	1.088147

Solvation input


CPCM Dielectric	-0.04425643Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1558.57786315	Eh
Nuclear Repulsion	2416.72164602	Eh
Electronic Energy	-3975.29950917	Eh
One Electron Energy	-6936.10586975	Eh
Two Electron Energy	2960.80636057	Eh
Potential Energy	-3111.51490772	Eh
Kinetic Energy	1552.93704457	Eh
Virial Ratio	2.00363235
Dispersion correction	-0.023419068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.35323	1.69887	-2.65436
y	8.44678	-7.37615	1.07063
z	4.36267	-4.08985	0.27282
μ [Debye]			7.30798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.57786315	Eh
Final Single Point Energy	-1558.60128222
CPCM Dielectric	-0.04425643	Eh
Nuclear Repulsion	2416.72164602	Eh
Dispersion correction	-0.023419068	Eh

Report data

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