flazasulfuron_CONF138_octanol

Title:	flazasulfuron_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428960
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_CONF138_octanol
S	-1.162637	-1.352538	-0.962476
F	-3.560422	-2.678544	0.037668
F	-2.642578	-2.831783	1.981503
F	-4.661381	-2.130553	1.793825
O	-2.028275	-1.511884	-2.105910
O	-0.660377	-2.500392	-0.234794
O	-0.723519	0.978498	-2.880959
O	3.612310	-0.788635	1.309539
O	4.976538	3.403445	-0.144330
N	0.185177	-0.502577	-1.385420
N	-1.520834	0.979219	0.169775
N	1.265003	1.473273	-1.947244
N	2.431096	0.310906	-0.305621
N	3.119716	2.437196	-1.051914
C	-1.969323	-0.251231	0.230757
C	-2.958125	-0.672408	1.117766
C	-3.473115	0.290749	1.976265
C	-3.454228	-2.087224	1.228059
C	-3.005493	1.591079	1.911176
C	0.159971	0.669462	-2.119946
C	-2.024567	1.893928	0.985694
C	2.313782	1.392729	-1.056925
C	3.456706	0.270999	0.539386
C	4.138116	2.386340	-0.204970
C	4.371301	1.305433	0.638379
C	2.673779	-1.857491	1.214328
C	4.745964	4.537666	-0.975763
H	0.996978	-0.602129	-0.751882
H	-4.236652	0.038788	2.698894
H	-3.395837	2.353321	2.569590
H	-1.626329	2.896290	0.896017
H	1.250991	2.315450	-2.507567
H	5.205875	1.274689	1.323561
H	3.012992	-2.609959	1.921276
H	1.669759	-1.539336	1.498062
H	2.658111	-2.295038	0.215547
H	3.784785	5.005617	-0.762034
H	4.792478	4.279970	-2.033883
H	5.544060	5.237735	-0.742703

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	1.813126
S1	N10	1.648611
S1	O6	1.448915
S1	O5	1.442970
F2	C18	1.333404
F3	C18	1.334474
F4	C18	1.333862
O7	C20	1.206316
O8	C26	1.425608
O8	C23	1.319156
O9	C27	1.425097
O9	C24	1.319519
N10	C20	1.383416
N10	H28	1.034554
N11	C21	1.325203
N11	C15	1.311056
N12	C22	1.378076
N12	C20	1.377329
N12	H32	1.011642
N13	C23	1.329476
N13	C22	1.322332
N14	C24	1.325533
N14	C22	1.319267
C15	C16	1.393522
C16	C18	1.503325
C16	C17	1.389211
C17	C19	1.383389
C17	H29	1.081048
C19	C21	1.382190
C19	H30	1.080227
C21	H31	1.082296
C23	C25	1.384318
C24	C25	1.390673
C25	H33	1.080247
C26	H35	1.090772
C26	H36	1.090530
C26	H34	1.086761
C27	H37	1.090194
C27	H38	1.090041
C27	H39	1.086909

Solvation input


CPCM Dielectric	-0.04267536Eh
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	-1850.43799045	Eh
Nuclear Repulsion	2903.54279815	Eh
Electronic Energy	-4753.98078860	Eh
One Electron Energy	-8318.46053600	Eh
Two Electron Energy	3564.47974740	Eh
Potential Energy	-3694.60353485	Eh
Kinetic Energy	1844.16554439	Eh
Virial Ratio	2.00340124
Dispersion correction	-0.020834473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.74358	-27.25703	1.48655
y	22.46562	-19.19153	3.27409
z	0.81199	2.13969	2.95168
μ [Debye]			11.82466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43799045	Eh
Final Single Point Energy	-1850.45882493
CPCM Dielectric	-0.04267536	Eh
Nuclear Repulsion	2903.54279815	Eh
Dispersion correction	-0.020834473	Eh

Report data

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