flazasulfuron_CONF126_octanol

Title:	flazasulfuron_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428968
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_CONF126_octanol
S	-1.826009	1.580069	-0.134008
F	-1.956116	-2.393494	2.220383
F	-0.614284	-1.886668	0.626769
F	-1.165364	-0.409326	2.096320
O	-1.738973	2.138695	1.199206
O	-2.183485	2.432428	-1.241790
O	-0.939132	-0.091372	-2.368278
O	3.229240	1.641269	1.986789
O	5.669449	-0.908038	-1.029760
N	-0.349106	0.875334	-0.403417
N	-4.020795	0.462131	-0.891324
N	1.211564	-0.257374	-1.695104
N	2.198689	0.699733	0.179495
N	3.435535	-0.585568	-1.362597
C	-2.972127	0.173943	-0.160422
C	-2.803629	-1.039614	0.508329
C	-3.797368	-1.992551	0.313187
C	-1.628560	-1.421952	1.367222
C	-4.893081	-1.699293	-0.476694
C	-0.084962	0.167784	-1.548662
C	-4.973515	-0.443467	-1.048241
C	2.325679	-0.031281	-0.914928
C	3.302206	0.909536	0.891336
C	4.526626	-0.375922	-0.639662
C	4.530181	0.386452	0.523264
C	1.970865	2.187199	2.372943
C	5.688262	-1.714214	-2.204960
H	0.438451	1.081981	0.229334
H	-3.728597	-2.966754	0.775866
H	-5.671760	-2.430357	-0.637355
H	-5.821305	-0.156452	-1.656799
H	1.377485	-0.808402	-2.527734
H	5.426490	0.554448	1.102154
H	1.574838	2.865615	1.616391
H	1.241709	1.406327	2.593441
H	2.162049	2.751765	3.281593
H	6.720710	-2.031794	-2.325355
H	5.380705	-1.152126	-3.086744
H	5.052593	-2.593656	-2.099950

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	1.814242
S1	N10	1.658456
S1	O5	1.448136
S1	O6	1.442736
F2	C18	1.333818
F3	C18	1.339025
F4	C18	1.330994
O7	C20	1.211833
O8	C26	1.425013
O8	C23	1.319384
O9	C27	1.425261
O9	C24	1.319609
N10	C20	1.371855
N10	H28	1.031175
N11	C21	1.323785
N11	C15	1.310334
N12	C22	1.378784
N12	C20	1.372292
N12	H32	1.012143
N13	C23	1.329844
N13	C22	1.322221
N14	C24	1.325544
N14	C22	1.318871
C15	C16	1.395830
C16	C18	1.504881
C16	C17	1.390571
C17	C19	1.382208
C17	H29	1.080682
C19	C21	1.382112
C19	H30	1.080096
C21	H31	1.082344
C23	C25	1.384564
C24	C25	1.390548
C25	H33	1.080142
C26	H35	1.090894
C26	H34	1.090622
C26	H36	1.086706
C27	H39	1.090193
C27	H38	1.089990
C27	H37	1.086877

Solvation input


CPCM Dielectric	-0.04139659Eh
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	-1850.43724043	Eh
Nuclear Repulsion	2954.14769440	Eh
Electronic Energy	-4804.58493483	Eh
One Electron Energy	-8419.86529639	Eh
Two Electron Energy	3615.28036156	Eh
Potential Energy	-3694.59411988	Eh
Kinetic Energy	1844.15687945	Eh
Virial Ratio	2.00340555
Dispersion correction	-0.021617268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.90109	-16.01323	0.88786
y	1.13089	-4.01339	-2.88250
z	-7.03861	7.43594	0.39733
μ [Debye]			7.73266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43724043	Eh
Final Single Point Energy	-1850.4588577
CPCM Dielectric	-0.04139659	Eh
Nuclear Repulsion	2954.1476944	Eh
Dispersion correction	-0.021617268	Eh

Report data

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