flazasulfuron_CONF118_octanol

Title:	flazasulfuron_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428974
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF118_octanol
S	-1.175263	0.821434	1.019326
F	-5.612568	-0.293774	1.271364
F	-3.925619	-0.921736	2.428988
F	-4.105822	1.137292	1.792563
O	-1.481947	0.446463	2.378989
O	-1.162362	2.214855	0.622893
O	-0.131732	-1.908429	1.109712
O	6.102025	-1.181185	-1.475409
O	3.493060	2.650932	-1.224392
N	0.325246	0.257801	0.615114
N	-1.654153	-0.275424	-1.277720
N	1.894550	-1.412378	0.247111
N	3.993204	-1.297440	-0.613914
N	2.670402	0.650566	-0.492755
C	-2.252230	-0.070025	-0.128389
C	-3.564318	-0.445881	0.145742
C	-4.232587	-1.128404	-0.864710
C	-4.295505	-0.131930	1.422918
C	-3.596757	-1.375846	-2.066803
C	0.640238	-1.074308	0.691793
C	-2.305078	-0.912317	-2.238141
C	2.890828	-0.640016	-0.309651
C	4.972219	-0.582200	-1.148675
C	3.661935	1.357448	-1.026448
C	4.870782	0.784340	-1.383974
C	6.227714	-2.582620	-1.249570
C	2.258392	3.254993	-0.847120
H	0.982884	0.878328	0.124175
H	-5.247796	-1.469978	-0.724376
H	-4.101281	-1.907122	-2.860442
H	-1.775515	-1.057390	-3.170775
H	2.114293	-2.396321	0.330133
H	5.676780	1.358717	-1.816644
H	6.136595	-2.831528	-0.192292
H	5.490103	-3.150413	-1.816643
H	7.224176	-2.846479	-1.594077
H	1.417803	2.840101	-1.403919
H	2.357828	4.306938	-1.099041
H	2.075301	3.166668	0.223999

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	C15	1.808814
S1	N10	1.653057
S1	O6	1.448775
S1	O5	1.443379
F2	C18	1.335596
F3	C18	1.331460
F4	C18	1.335493
O7	C20	1.210930
O8	C26	1.425069
O8	C23	1.319848
O9	C27	1.425352
O9	C24	1.319394
N10	C20	1.370990
N10	H28	1.028865
N11	C21	1.323535
N11	C15	1.311810
N12	C22	1.378077
N12	C20	1.373074
N12	H32	1.011595
N13	C23	1.325145
N13	C22	1.319096
N14	C24	1.329529
N14	C22	1.322012
C15	C16	1.392117
C16	C18	1.504785
C16	C17	1.390480
C17	C19	1.382221
C17	H29	1.080285
C19	C21	1.382986
C19	H30	1.080121
C21	H31	1.082261
C23	C25	1.390355
C24	C25	1.384770
C25	H33	1.080160
C26	H34	1.089998
C26	H35	1.089968
C26	H36	1.086850
C27	H37	1.090298
C27	H39	1.090238
C27	H38	1.086250

Solvation input


CPCM Dielectric	-0.03995587Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1850.44044979	Eh
Nuclear Repulsion	2867.17369331	Eh
Electronic Energy	-4717.61414311	Eh
One Electron Energy	-8246.39191949	Eh
Two Electron Energy	3528.77777639	Eh
Potential Energy	-3694.61755616	Eh
Kinetic Energy	1844.17710636	Eh
Virial Ratio	2.00339628
Dispersion correction	-0.020080657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.79897	-32.56718	1.23179
y	-2.54355	1.15040	-1.39315
z	-18.57777	15.06428	-3.51348
μ [Debye]			10.10433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.44044979	Eh
Final Single Point Energy	-1850.46053045
CPCM Dielectric	-0.03995587	Eh
Nuclear Repulsion	2867.17369331	Eh
Dispersion correction	-0.020080657	Eh

Report data

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