primisulfuron_CONF100_water

Title:	primisulfuron_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425633
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_CONF100_water
S	-2.448526	-0.440080	1.495037
F	0.055852	2.933785	1.462685
F	0.390093	4.365113	-0.120055
F	6.925853	-1.492165	-1.121913
F	5.935509	-2.051779	0.715219
O	-2.724489	0.981370	1.407958
O	-2.770730	-1.164923	2.705028
O	-3.507588	1.576884	-1.894726
O	-1.485443	0.801469	-1.339059
O	-0.739410	-2.819395	1.214095
O	1.883332	2.833848	0.182625
O	5.317744	-0.237150	-0.420142
N	-0.807633	-0.553282	1.226289
N	1.147832	-1.701735	0.699423
N	1.481385	0.589805	0.449053
N	3.222675	-0.968297	0.144275
C	-3.233104	-1.255841	0.129355
C	-3.377989	-0.610287	-1.101423
C	-3.813489	-2.492124	0.360961
C	-4.121273	-1.230963	-2.095052
C	-4.532191	-3.109334	-0.652443
C	-4.687823	-2.479066	-1.874522
C	-2.679961	0.665048	-1.433613
C	-0.180005	-1.754698	1.057939
C	1.970633	-0.639558	0.420007
C	2.327171	1.567578	0.170141
C	4.036855	0.029891	-0.125613
C	3.656831	1.361814	-0.131232
C	-2.941692	2.823860	-2.316769
C	0.523038	3.076342	0.208404
C	5.734290	-1.552347	-0.516624
H	-3.723313	-2.977456	1.321287
H	-0.304697	0.299900	0.969964
H	-4.245279	-0.751280	-3.056262
H	-4.976269	-4.078535	-0.475040
H	-5.254323	-2.953701	-2.663466
H	1.586869	-2.611051	0.631784
H	4.337675	2.166700	-0.363384
H	-2.213064	2.680034	-3.112983
H	-2.475640	3.344648	-1.480601
H	-3.772872	3.415025	-2.687262
H	-0.045487	2.449660	-0.477585
H	5.057462	-2.195655	-1.075211

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	1.773729
S1	N13	1.666604
S1	O6	1.450606
S1	O7	1.446821
F2	C30	1.346033
F3	C30	1.336597
F4	C31	1.337841
F5	C31	1.344380
O8	C29	1.432937
O8	C23	1.314928
O9	C23	1.205995
O10	C24	1.212806
O11	C30	1.381980
O11	C26	1.341860
O12	C31	1.382954
O12	C27	1.341169
N13	C24	1.365891
N13	H33	1.023018
N14	C24	1.376405
N14	C25	1.372332
N14	H37	1.012020
N15	C25	1.323458
N15	C26	1.322568
N16	C25	1.323521
N16	C27	1.316096
C17	C18	1.397335
C17	C19	1.385238
C18	C23	1.491333
C18	C20	1.387447
C19	C21	1.387252
C19	H32	1.079771
C20	C22	1.388299
C20	H34	1.081387
C21	C22	1.383812
C21	H35	1.080753
C22	H36	1.081033
C26	C28	1.378826
C27	C28	1.385088
C28	H38	1.079483
C29	H40	1.089771
C29	H39	1.088826
C29	H41	1.085173
C30	H42	1.089280
C31	H43	1.088100

Solvation input


CPCM Dielectric	-0.05121923Eh
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	-2122.26396368	Eh
Nuclear Repulsion	3574.42100416	Eh
Electronic Energy	-5696.68496784	Eh
One Electron Energy	-10031.66340521	Eh
Two Electron Energy	4334.97843737	Eh
Potential Energy	-4237.30194740	Eh
Kinetic Energy	2115.03798372	Eh
Virial Ratio	2.00341648
Dispersion correction	-0.024908196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.79300	27.73276	-0.06023
y	-4.31759	4.03814	-0.27945
z	-12.94634	8.88336	-4.06298
μ [Debye]			10.35280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26396368	Eh
Final Single Point Energy	-2122.28887188
CPCM Dielectric	-0.05121923	Eh
Nuclear Repulsion	3574.42100416	Eh
Dispersion correction	-0.024908196	Eh

Report data

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