primisulfuron_CONF124_water

Title:	primisulfuron_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425624
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_CONF124_water
S	-2.540799	0.299002	-1.534421
F	0.547389	3.489059	-1.237504
F	-0.295118	2.906848	0.669442
F	6.794593	-1.685265	0.555403
F	4.924428	-2.513932	1.254163
O	-2.931852	0.168406	-2.921758
O	-2.813750	1.534310	-0.822995
O	-3.130835	0.575681	2.442533
O	-1.205760	-0.054144	1.490390
O	-0.855768	-2.009663	-2.175198
O	1.937561	3.025938	0.463327
O	5.086052	-0.372791	0.664324
N	-0.888136	0.125020	-1.419040
N	1.033160	-1.183324	-1.265226
N	1.440895	0.940821	-0.406894
N	3.046146	-0.781978	-0.294325
C	-3.257467	-1.042564	-0.622833
C	-3.240843	-1.045536	0.773068
C	-3.958361	-2.003671	-1.333025
C	-3.949369	-2.032261	1.444117
C	-4.644265	-2.994345	-0.646749
C	-4.642436	-3.005502	0.737680
C	-2.405249	-0.110343	1.584212
C	-0.280413	-1.075244	-1.657547
C	1.861490	-0.292953	-0.627085
C	2.287274	1.752690	0.199865
C	3.867062	0.055374	0.302384
C	3.554785	1.373202	0.591528
C	-2.432254	1.443054	3.344520
C	0.725175	3.565820	0.092168
C	5.470467	-1.666293	0.364107
H	-3.982637	-1.987052	-2.412570
H	-0.375870	0.834622	-0.886884
H	-3.949947	-2.055032	2.525495
H	-5.184201	-3.749567	-1.200174
H	-5.182983	-3.771421	1.276261
H	1.436546	-2.095308	-1.437382
H	4.243313	2.046183	1.079926
H	-1.860074	2.195191	2.804190
H	-1.768918	0.877832	3.997741
H	-3.198437	1.929630	3.939481
H	0.723896	4.604700	0.410559
H	5.228857	-1.981368	-0.649261

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	1.773247
S1	N13	1.665796
S1	O7	1.451418
S1	O6	1.447302
F2	C30	1.343699
F3	C30	1.344800
F4	C31	1.338007
F5	C31	1.344935
O8	C29	1.433155
O8	C23	1.316746
O9	C23	1.204465
O10	C24	1.213316
O11	C30	1.378083
O11	C26	1.346429
O12	C31	1.382408
O12	C27	1.341739
N13	C24	1.366326
N13	H33	1.024276
N14	C24	1.375162
N14	C25	1.373359
N14	H37	1.011965
N15	C25	1.321962
N15	C26	1.320472
N16	C25	1.324117
N16	C27	1.315722
C17	C18	1.396003
C17	C19	1.385407
C18	C23	1.493572
C18	C20	1.387783
C19	C21	1.386677
C19	H32	1.079946
C20	C22	1.388018
C20	H34	1.081618
C21	C22	1.384475
C21	H35	1.080819
C22	H36	1.081153
C26	C28	1.379853
C27	C28	1.384844
C28	H38	1.079586
C29	H40	1.089123
C29	H39	1.088603
C29	H41	1.085252
C30	H42	1.086575
C31	H43	1.088376

Solvation input


CPCM Dielectric	-0.05506418Eh
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	-2122.26024385	Eh
Nuclear Repulsion	3619.75011651	Eh
Electronic Energy	-5742.01036035	Eh
One Electron Energy	-10124.04432376	Eh
Two Electron Energy	4382.03396341	Eh
Potential Energy	-4237.29655093	Eh
Kinetic Energy	2115.03630709	Eh
Virial Ratio	2.00341551
Dispersion correction	-0.025210599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.08958	24.99929	0.90971
y	-4.90454	4.97841	0.07387
z	8.09595	-5.56463	2.53132
μ [Debye]			6.83956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26024385	Eh
Final Single Point Energy	-2122.28545445
CPCM Dielectric	-0.05506418	Eh
Nuclear Repulsion	3619.75011651	Eh
Dispersion correction	-0.025210599	Eh

Report data

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