primisulfuron_CONF200_octanol

Title:	primisulfuron_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425649
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_CONF200_octanol
S	-2.213525	-0.205098	-1.496498
F	-0.153328	3.070314	0.288729
F	0.871135	4.529189	-0.931420
F	5.940951	-1.998655	-0.211154
F	6.966544	-1.410446	1.599662
O	-2.031183	-0.697526	-2.844316
O	-2.539330	1.190303	-1.275471
O	-2.638103	0.561535	1.559183
O	-4.724392	1.340880	1.357821
O	-0.612086	-2.650430	-1.005524
O	2.049712	2.966079	-0.028989
O	5.379380	-0.142705	0.881062
N	-0.789328	-0.420657	-0.648798
N	1.187372	-1.567405	-0.188155
N	1.574768	0.726075	-0.075323
N	3.269582	-0.850061	0.358944
C	-3.435759	-1.219390	-0.706746
C	-4.163347	-0.751951	0.388730
C	-3.757583	-2.421372	-1.319455
C	-5.230082	-1.512102	0.849742
C	-4.803915	-3.182626	-0.823373
C	-5.542897	-2.724938	0.254491
C	-3.880401	0.515350	1.125919
C	-0.111268	-1.607584	-0.651260
C	2.030489	-0.511461	0.040618
C	2.451712	1.697035	0.113516
C	4.110748	0.140977	0.562320
C	3.771580	1.479908	0.451854
C	-2.254333	1.713249	2.314808
C	0.832130	3.233196	-0.614493
C	5.767781	-1.459183	1.008865
H	-3.209441	-2.766966	-2.183237
H	-0.317506	0.423933	-0.323496
H	-5.815201	-1.159229	1.688562
H	-5.048612	-4.124137	-1.295344
H	-6.372042	-3.307245	0.632721
H	1.624015	-2.478412	-0.122116
H	4.479541	2.281271	0.602295
H	-1.198588	1.587423	2.534168
H	-2.809262	1.764943	3.251375
H	-2.411611	2.632401	1.753111
H	0.623302	2.633274	-1.500732
H	5.083264	-2.073302	1.591919

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	1.773796
S1	N13	1.671346
S1	O7	1.449878
S1	O6	1.446495
F2	C30	1.346651
F3	C30	1.334752
F4	C31	1.345163
F5	C31	1.337329
O8	C29	1.429928
O8	C23	1.316493
O9	C23	1.203162
O10	C24	1.209896
O11	C30	1.377197
O11	C26	1.338800
O12	C31	1.378515
O12	C27	1.338469
N13	C24	1.366955
N13	H33	1.020671
N14	C24	1.379328
N14	C25	1.370475
N14	H37	1.012399
N15	C25	1.323865
N15	C26	1.321913
N16	C25	1.323379
N16	C27	1.315705
C17	C18	1.395690
C17	C19	1.386991
C18	C23	1.493170
C18	C20	1.388627
C19	C21	1.385791
C19	H32	1.079821
C20	C22	1.386776
C20	H34	1.081898
C21	C22	1.384689
C21	H35	1.081238
C22	H36	1.081490
C26	C28	1.379735
C27	C28	1.385631
C28	H38	1.079826
C29	H40	1.089851
C29	H41	1.088614
C29	H39	1.085610
C30	H42	1.090383
C31	H43	1.088879

Solvation input


CPCM Dielectric	-0.04610357Eh
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	-2122.26657824	Eh
Nuclear Repulsion	3542.52602832	Eh
Electronic Energy	-5664.79260656	Eh
One Electron Energy	-9966.65204670	Eh
Two Electron Energy	4301.85944013	Eh
Potential Energy	-4237.33918785	Eh
Kinetic Energy	2115.07260961	Eh
Virial Ratio	2.00340129
Dispersion correction	-0.024532561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.91830	28.29317	1.37488
y	-8.16114	6.85877	-1.30237
z	5.88494	-3.78655	2.09839
μ [Debye]			7.18465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26657824	Eh
Final Single Point Energy	-2122.2911108
CPCM Dielectric	-0.04610357	Eh
Nuclear Repulsion	3542.52602832	Eh
Dispersion correction	-0.024532561	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License