primisulfuron_CONF82_water

Title:	primisulfuron_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425614
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_CONF82_water
S	-2.345672	-0.526859	1.495074
F	0.022956	2.929205	1.375030
F	0.364519	4.376933	-0.191004
F	5.894789	-1.967174	0.663120
F	5.364966	-2.069926	-1.435988
O	-2.653387	0.890616	1.476085
O	-2.607854	-1.304168	2.686332
O	-3.617106	1.652198	-1.638784
O	-1.536761	0.878206	-1.365056
O	-0.569250	-2.855332	1.173389
O	1.885283	2.880307	0.142675
O	5.422527	-0.063514	-0.430046
N	-0.716929	-0.592192	1.154089
N	1.277525	-1.677877	0.644308
N	1.540617	0.623519	0.392037
N	3.335033	-0.882144	0.117340
C	-3.163422	-1.298535	0.126050
C	-3.373285	-0.592082	-1.060145
C	-3.695373	-2.564532	0.309351
C	-4.130246	-1.181453	-2.061849
C	-4.430490	-3.148403	-0.712003
C	-4.648194	-2.458199	-1.891752
C	-2.732844	0.725250	-1.345331
C	-0.047273	-1.773924	1.003102
C	2.070997	-0.589517	0.375295
C	2.361488	1.625615	0.127855
C	4.122327	0.137765	-0.145471
C	3.700192	1.457498	-0.155450
C	-3.116976	2.940702	-2.018241
C	0.520023	3.089508	0.134024
C	5.985044	-1.319939	-0.510277
H	-3.556160	-3.097237	1.238309
H	-0.244933	0.278211	0.897400
H	-4.304021	-0.653021	-2.989282
H	-4.839199	-4.139302	-0.573966
H	-5.226413	-2.908088	-2.686634
H	1.747390	-2.571837	0.580495
H	4.359148	2.283284	-0.377111
H	-3.991159	3.540131	-2.250492
H	-2.476669	2.873602	-2.896230
H	-2.570680	3.405921	-1.198079
H	-0.015507	2.453905	-0.569545
H	7.029138	-1.184722	-0.779828

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	1.771560
S1	N13	1.665336
S1	O6	1.450615
S1	O7	1.446390
F2	C30	1.346428
F3	C30	1.336895
F4	C31	1.343101
F5	C31	1.343100
O8	C29	1.433304
O8	C23	1.314255
O9	C23	1.205985
O10	C24	1.212807
O11	C30	1.381222
O11	C26	1.342104
O12	C31	1.378937
O12	C27	1.346112
N13	C24	1.366648
N13	H33	1.022874
N14	C24	1.375881
N14	C25	1.373497
N14	H37	1.011934
N15	C25	1.324024
N15	C26	1.322051
N16	C25	1.322860
N16	C27	1.314958
C17	C18	1.396487
C17	C19	1.385395
C18	C23	1.492267
C18	C20	1.386996
C19	C21	1.387251
C19	H32	1.079869
C20	C22	1.388266
C20	H34	1.081467
C21	C22	1.384046
C21	H35	1.080730
C22	H36	1.081006
C26	C28	1.378642
C27	C28	1.385638
C28	H38	1.079481
C29	H41	1.089740
C29	H40	1.088742
C29	H39	1.085104
C30	H42	1.088941
C31	H43	1.086772

Solvation input


CPCM Dielectric	-0.05208339Eh
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	-2122.26082990	Eh
Nuclear Repulsion	3591.40791457	Eh
Electronic Energy	-5713.66874447	Eh
One Electron Energy	-10066.61578949	Eh
Two Electron Energy	4352.94704502	Eh
Potential Energy	-4237.29855550	Eh
Kinetic Energy	2115.03772559	Eh
Virial Ratio	2.00341512
Dispersion correction	-0.024990246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.32772	25.47888	1.15116
y	-2.46992	2.88795	0.41803
z	-11.51536	7.75638	-3.75898
μ [Debye]			10.04890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.2608299	Eh
Final Single Point Energy	-2122.28582015
CPCM Dielectric	-0.05208339	Eh
Nuclear Repulsion	3591.40791457	Eh
Dispersion correction	-0.024990246	Eh

Report data

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