primisulfuron_CONF106_water

Title:	primisulfuron_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425627
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_CONF106_water
S	-2.583272	0.130613	-1.549198
F	0.282304	4.363097	0.916539
F	0.243368	3.484401	-1.056959
F	5.768688	-1.979483	-0.767099
F	6.358955	-2.018867	1.310978
O	-3.104788	-0.136689	-2.871672
O	-2.807272	1.426468	-0.933665
O	-2.975946	0.745620	2.482845
O	-1.107632	0.284750	1.344475
O	-0.874766	-2.167413	-2.296609
O	1.766863	2.865937	0.453249
O	4.971684	-0.489748	0.682823
N	-0.923752	-0.014530	-1.581467
N	1.022951	-1.279465	-1.459479
N	1.373851	0.827773	-0.526892
N	2.994318	-0.876666	-0.405288
C	-3.168546	-1.135606	-0.452063
C	-3.068697	-0.991908	0.934676
C	-3.839120	-2.210897	-1.011970
C	-3.656042	-1.951166	1.746849
C	-4.402847	-3.171108	-0.184641
C	-4.311909	-3.040443	1.189844
C	-2.272872	0.087664	1.587058
C	-0.305612	-1.212424	-1.813550
C	1.814465	-0.397251	-0.764624
C	2.172625	1.618320	0.168790
C	3.769118	-0.058694	0.275483
C	3.419569	1.237434	0.616492
C	-2.295311	1.756426	3.237336
C	0.448333	3.220381	0.245057
C	5.322880	-1.813108	0.489868
H	-3.936136	-2.307223	-2.082883
H	-0.382968	0.708800	-1.099000
H	-3.588440	-1.862689	2.822496
H	-4.918579	-4.013995	-0.622318
H	-4.754853	-3.783618	1.837890
H	1.448227	-2.179771	-1.641951
H	4.062026	1.889222	1.188984
H	-3.030145	2.151836	3.931496
H	-1.943940	2.559788	2.589881
H	-1.456755	1.338091	3.792024
H	-0.264268	2.473602	0.593487
H	4.525221	-2.522332	0.701598

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	1.774700
S1	N13	1.666168
S1	O7	1.451998
S1	O6	1.446502
F2	C30	1.335760
F3	C30	1.344233
F4	C31	1.344021
F5	C31	1.337912
O8	C29	1.433265
O8	C23	1.315163
O9	C23	1.206430
O10	C24	1.212141
O11	C30	1.381121
O11	C26	1.342426
O12	C31	1.382697
O12	C27	1.340857
N13	C24	1.367812
N13	H33	1.023928
N14	C24	1.376568
N14	C25	1.373907
N14	H37	1.012278
N15	C25	1.323382
N15	C26	1.321733
N16	C25	1.323259
N16	C27	1.316375
C17	C18	1.397735
C17	C19	1.385430
C18	C23	1.491447
C18	C20	1.387363
C19	C21	1.387179
C19	H32	1.079604
C20	C22	1.388143
C20	H34	1.081395
C21	C22	1.383673
C21	H35	1.080740
C22	H36	1.080959
C26	C28	1.378543
C27	C28	1.385070
C28	H38	1.079503
C29	H40	1.089977
C29	H41	1.088972
C29	H39	1.085444
C30	H42	1.089441
C31	H43	1.088158

Solvation input


CPCM Dielectric	-0.04996908Eh
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	-2122.26183075	Eh
Nuclear Repulsion	3603.07424820	Eh
Electronic Energy	-5725.33607895	Eh
One Electron Energy	-10088.65196907	Eh
Two Electron Energy	4363.31589012	Eh
Potential Energy	-4237.30305668	Eh
Kinetic Energy	2115.04122593	Eh
Virial Ratio	2.00341393
Dispersion correction	-0.025592516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.29194	25.43007	0.13813
y	-8.68881	7.02423	-1.66458
z	11.36715	-7.52285	3.84430
μ [Debye]			10.65391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26183075	Eh
Final Single Point Energy	-2122.28742327
CPCM Dielectric	-0.04996908	Eh
Nuclear Repulsion	3603.0742482	Eh
Dispersion correction	-0.025592516	Eh

Report data

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