primisulfuron_CONF88_octanol

Title:	primisulfuron_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425644
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF88_octanol
S	-2.412296	-0.203732	-1.690843
F	0.358165	4.334117	0.762315
F	0.111806	3.151830	-1.029069
F	7.010088	-1.546336	0.590264
F	5.209139	-2.430831	1.395130
O	-2.687538	-0.748510	-2.999987
O	-2.699263	1.188931	-1.405353
O	-3.713874	1.429174	1.648130
O	-1.608709	0.717233	1.390014
O	-0.665237	-2.580250	-1.761666
O	1.850084	2.836921	0.335106
O	5.236248	-0.324699	0.674389
N	-0.784432	-0.351762	-1.359606
N	1.173875	-1.548233	-0.970637
N	1.468538	0.669582	-0.312421
N	3.193081	-0.926554	-0.151324
C	-3.219416	-1.207925	-0.474662
C	-3.405665	-0.724167	0.820350
C	-3.730820	-2.435334	-0.863806
C	-4.116375	-1.498204	1.725253
C	-4.421166	-3.206210	0.059244
C	-4.611692	-2.738985	1.348546
C	-2.798980	0.554982	1.297805
C	-0.138592	-1.555646	-1.391576
C	1.962298	-0.550261	-0.459897
C	2.290555	1.582426	0.177942
C	3.983401	0.004629	0.336604
C	3.598076	1.320516	0.534051
C	-3.262028	2.698762	2.130687
C	0.500790	3.103722	0.258574
C	5.682110	-1.608417	0.442169
H	-3.602822	-2.792810	-1.874832
H	-0.300325	0.459859	-0.969281
H	-4.273737	-1.141537	2.734333
H	-4.814103	-4.168675	-0.237564
H	-5.153908	-3.336964	2.068122
H	1.625346	-2.452125	-1.032880
H	4.258083	2.073539	0.937856
H	-2.617317	2.591527	3.001208
H	-4.157238	3.246521	2.408245
H	-2.737051	3.246832	1.348469
H	-0.117312	2.396222	0.809488
H	5.428872	-1.997483	-0.543091

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	C17	1.771706
S1	N13	1.667805
S1	O7	1.450298
S1	O6	1.444437
F2	C30	1.337149
F3	C30	1.345975
F4	C31	1.337652
F5	C31	1.344694
O8	C29	1.431391
O8	C23	1.313000
O9	C23	1.204812
O10	C24	1.210014
O11	C30	1.377546
O11	C26	1.338833
O12	C31	1.378641
O12	C27	1.338724
N13	C24	1.366553
N13	H33	1.022469
N14	C24	1.378337
N14	C25	1.370553
N14	H37	1.012285
N15	C25	1.324222
N15	C26	1.322669
N16	C25	1.323496
N16	C27	1.315211
C17	C18	1.394907
C17	C19	1.385460
C18	C23	1.494072
C18	C20	1.386756
C19	C21	1.386668
C19	H32	1.079975
C20	C22	1.388087
C20	H34	1.081765
C21	C22	1.384521
C21	H35	1.081126
C22	H36	1.081373
C26	C28	1.380225
C27	C28	1.385287
C28	H38	1.079681
C29	H41	1.089884
C29	H39	1.088558
C29	H40	1.085578
C30	H42	1.089088
C31	H43	1.089146

Solvation input


CPCM Dielectric	-0.04146861Eh
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	-2122.26851775	Eh
Nuclear Repulsion	3580.26172771	Eh
Electronic Energy	-5702.53024545	Eh
One Electron Energy	-10043.18033254	Eh
Two Electron Energy	4340.65008709	Eh
Potential Energy	-4237.35076216	Eh
Kinetic Energy	2115.08224441	Eh
Virial Ratio	2.00339763
Dispersion correction	-0.025084466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.31192	27.37592	0.06400
y	-4.86676	4.32606	-0.54070
z	6.76228	-4.19452	2.56776
μ [Debye]			6.67184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26851775	Eh
Final Single Point Energy	-2122.29360221
CPCM Dielectric	-0.04146861	Eh
Nuclear Repulsion	3580.26172771	Eh
Dispersion correction	-0.025084466	Eh

Report data

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