flazasulfuron_CONF131_octanol

Title:	flazasulfuron_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428965
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_CONF131_octanol
S	-1.113324	-0.166101	1.269235
F	-5.490415	0.922040	1.284481
F	-3.713002	0.495052	2.401709
F	-3.802687	2.238400	1.140065
O	-1.401850	-1.160433	2.276375
O	-1.006966	1.238370	1.614140
O	0.114456	-2.788105	0.374759
O	6.167285	-0.635263	-1.802776
O	3.234005	2.625287	-0.282828
N	0.312137	-0.515274	0.523354
N	-1.884107	-0.955030	-1.106136
N	2.013696	-1.817070	-0.353184
N	4.084105	-1.229326	-1.086046
N	2.597620	0.432668	-0.322032
C	-2.337996	-0.324682	-0.051163
C	-3.640235	0.161793	0.064428
C	-4.483282	-0.063845	-1.015946
C	-4.158253	0.955358	1.232728
C	-4.012846	-0.741566	-2.126296
C	0.751814	-1.778074	0.200263
C	-2.697747	-1.166390	-2.130984
C	2.930581	-0.817901	-0.594178
C	4.990452	-0.290050	-1.315298
C	3.517270	1.364991	-0.551361
C	4.767468	1.058901	-1.060926
C	6.428094	-2.011205	-2.067406
C	1.957309	2.945240	0.264739
H	0.942033	0.270952	0.295532
H	-5.506397	0.284316	-1.003785
H	-4.656567	-0.930781	-2.972876
H	-2.281805	-1.691983	-2.980909
H	2.330943	-2.749413	-0.584786
H	5.516908	1.814568	-1.245614
H	7.449610	-2.048943	-2.436761
H	6.350347	-2.618512	-1.165645
H	5.756891	-2.409986	-2.828293
H	1.964497	4.021170	0.417864
H	1.795442	2.455304	1.225454
H	1.148959	2.694397	-0.423201

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	1.807877
S1	N10	1.646268
S1	O6	1.450107
S1	O5	1.444394
F2	C18	1.333583
F3	C18	1.332909
F4	C18	1.334620
O7	C20	1.206995
O8	C26	1.425225
O8	C23	1.319751
O9	C27	1.425536
O9	C24	1.319354
N10	C20	1.375633
N10	H28	1.032871
N11	C21	1.325517
N11	C15	1.310085
N12	C20	1.378467
N12	C22	1.377351
N12	H32	1.011706
N13	C23	1.325240
N13	C22	1.319781
N14	C24	1.329501
N14	C22	1.322441
C15	C16	1.394936
C16	C18	1.504331
C16	C17	1.388830
C17	C19	1.383291
C17	H29	1.080800
C19	C21	1.382021
C19	H30	1.080221
C21	H31	1.082418
C23	C25	1.390718
C24	C25	1.384320
C25	H33	1.080186
C26	H36	1.090178
C26	H35	1.089972
C26	H34	1.086896
C27	H39	1.090694
C27	H38	1.090510
C27	H37	1.086795

Solvation input


CPCM Dielectric	-0.04116054Eh
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	-1850.43854649	Eh
Nuclear Repulsion	2859.10063804	Eh
Electronic Energy	-4709.53918452	Eh
One Electron Energy	-8230.04133540	Eh
Two Electron Energy	3520.50215087	Eh
Potential Energy	-3694.60268329	Eh
Kinetic Energy	1844.16413680	Eh
Virial Ratio	2.00340231
Dispersion correction	-0.019884395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.75411	-31.03782	0.71629
y	-3.97370	4.36181	0.38810
z	-17.56938	13.87268	-3.69670
μ [Debye]			9.62173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43854649	Eh
Final Single Point Energy	-1850.45843088
CPCM Dielectric	-0.04116054	Eh
Nuclear Repulsion	2859.10063804	Eh
Dispersion correction	-0.019884395	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License