primisulfuron_CONF220_water

Title:	primisulfuron_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425615
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_CONF220_water
S	-2.547447	-0.291017	-1.670528
F	0.698841	4.051299	0.653441
F	0.180255	2.829291	-1.048222
F	6.145880	0.078472	1.907962
F	7.274270	-1.162038	0.543726
O	-2.888584	-0.868899	-2.951834
O	-2.716688	1.133750	-1.455662
O	-3.647214	1.605776	1.624992
O	-1.624630	0.687919	1.353216
O	-1.023610	-2.801357	-1.681980
O	2.027331	2.427322	0.147120
O	5.128058	-1.131240	0.338129
N	-0.929855	-0.558639	-1.365126
N	0.926083	-1.917376	-0.986723
N	1.433958	0.284673	-0.419185
N	3.037095	-1.441556	-0.313562
C	-3.419779	-1.162302	-0.400019
C	-3.557452	-0.597321	0.868800
C	-4.040207	-2.357821	-0.724763
C	-4.331584	-1.256520	1.811869
C	-4.790780	-3.016462	0.237805
C	-4.936019	-2.466911	1.500346
C	-2.827407	0.636198	1.286735
C	-0.391872	-1.815291	-1.366190
C	1.826661	-0.975941	-0.554609
C	2.351057	1.134819	-0.002929
C	3.930473	-0.566489	0.104827
C	3.654654	0.777163	0.293348
C	-3.061140	2.835793	2.071624
C	0.695767	2.796635	0.194467
C	6.222540	-0.345347	0.631722
H	-3.953398	-2.778000	-1.715769
H	-0.373466	0.217858	-0.999430
H	-4.452062	-0.835971	2.801075
H	-5.266891	-3.954809	-0.008823
H	-5.525627	-2.976133	2.249930
H	1.291124	-2.859673	-1.043686
H	4.356571	1.511675	0.656894
H	-2.455646	3.286659	1.285677
H	-2.456056	2.686151	2.964108
H	-3.893488	3.492654	2.301904
H	0.089604	2.158462	0.834921
H	6.345539	0.507625	-0.036929

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	1.770394
S1	N13	1.667782
S1	O7	1.450783
S1	O6	1.446398
F2	C30	1.335982
F3	C30	1.345769
F4	C31	1.346955
F5	C31	1.334490
O8	C29	1.433843
O8	C23	1.313995
O9	C23	1.205723
O10	C24	1.212907
O11	C30	1.382641
O11	C26	1.340849
O12	C31	1.379027
O12	C27	1.344464
N13	C24	1.366968
N13	H33	1.022864
N14	C24	1.375290
N14	C25	1.372612
N14	H37	1.012138
N15	C25	1.327292
N15	C26	1.317986
N16	C25	1.319110
N16	C27	1.318680
C17	C18	1.395729
C17	C19	1.385516
C18	C23	1.493052
C18	C20	1.386796
C19	C21	1.386977
C19	H32	1.079898
C20	C22	1.388321
C20	H34	1.081621
C21	C22	1.384598
C21	H35	1.080741
C22	H36	1.081120
C26	C28	1.383858
C27	C28	1.384564
C28	H38	1.079056
C29	H39	1.089778
C29	H40	1.088599
C29	H41	1.085034
C30	H42	1.088522
C31	H43	1.090772

Solvation input


CPCM Dielectric	-0.05491904Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2122.26269904	Eh
Nuclear Repulsion	3566.71172299	Eh
Electronic Energy	-5688.97442203	Eh
One Electron Energy	-10016.10012341	Eh
Two Electron Energy	4327.12570138	Eh
Potential Energy	-4237.29158693	Eh
Kinetic Energy	2115.02888789	Eh
Virial Ratio	2.00342019
Dispersion correction	-0.025052228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.63725	29.10941	0.47216
y	-4.78534	5.28953	0.50419
z	7.10986	-4.09360	3.01626
μ [Debye]			7.86520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26269904	Eh
Final Single Point Energy	-2122.28775126
CPCM Dielectric	-0.05491904	Eh
Nuclear Repulsion	3566.71172299	Eh
Dispersion correction	-0.025052228	Eh

Report data

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