halosulfuron_CONF14_water

Title:	halosulfuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426660
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF14_water
Cl	4.129892	2.316590	0.728892
S	1.035494	-1.676465	-1.596814
O	1.517185	-3.035080	-1.677035
O	0.662722	-0.981959	-2.807401
O	1.546133	2.851886	-0.656604
O	0.021137	1.260781	-1.018447
O	0.780507	-2.464751	1.196554
O	-4.753407	1.009053	2.974530
O	-3.882262	0.694282	-1.572258
N	3.427516	-1.193176	-0.307443
N	-0.289202	-1.609351	-0.613500
N	4.174818	-0.238508	0.224406
N	-1.233341	-1.491390	1.505945
N	-2.997032	-0.259444	2.243492
N	-2.567414	-0.425130	-0.070853
C	2.253423	-0.711057	-0.745645
C	2.239810	0.656188	-0.492764
C	3.482124	0.870173	0.118933
C	3.958452	-2.548334	-0.306089
C	1.148860	1.601059	-0.755900
C	-0.184152	-1.897203	0.725829
C	-2.314800	-0.686603	1.198562
C	-4.026221	0.533765	1.978053
C	-3.593692	0.382344	-0.320889
C	0.556969	3.868269	-0.842285
C	-4.382879	0.906729	0.687878
C	-4.403659	0.667115	4.314306
C	-3.076080	0.166867	-2.624701
H	-1.084025	-1.016748	-0.901592
H	4.908443	-2.506983	0.213776
H	3.290861	-3.219106	0.223380
H	4.123827	-2.902597	-1.318306
H	-1.114917	-1.689873	2.490985
H	-0.234726	3.790112	-0.098064
H	1.077026	4.812862	-0.717514
H	0.125140	3.822626	-1.841239
H	-5.218923	1.559714	0.485572
H	-5.121676	1.184892	4.943920
H	-3.398712	1.003486	4.566475
H	-4.481032	-0.405149	4.490364
H	-3.522022	0.531694	-3.545531
H	-3.085632	-0.922924	-2.635046
H	-2.050398	0.529709	-2.562830

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.698168
S2	C16	1.771963
S2	N11	1.651130
S2	O4	1.444582
S2	O3	1.443709
O5	C25	1.430370
O5	C20	1.316151
O6	C20	1.206847
O7	C21	1.214191
O8	C27	1.426270
O8	C23	1.321993
O9	C28	1.426791
O9	C24	1.321553
N10	C19	1.455455
N10	C16	1.342741
N10	N12	1.323901
N11	C21	1.373935
N11	H29	1.032433
N12	C18	1.311535
N13	C22	1.382650
N13	C21	1.368964
N13	H33	1.011792
N14	C23	1.326223
N14	C22	1.319009
N15	C24	1.329578
N15	C22	1.320453
C16	C17	1.390501
C17	C20	1.467036
C17	C18	1.401181
C19	H32	1.085097
C19	H31	1.084412
C19	H30	1.083722
C23	C26	1.389553
C24	C26	1.383982
C25	H34	1.089383
C25	H36	1.089251
C25	H35	1.085487
C26	H37	1.079948
C27	H40	1.089373
C27	H39	1.089336
C27	H38	1.086303
C28	H42	1.089882
C28	H43	1.089727
C28	H41	1.086228

Solvation input


CPCM Dielectric	-0.03960605Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.08183938	Eh
Nuclear Repulsion	3286.71680181	Eh
Electronic Energy	-5504.79864119	Eh
One Electron Energy	-9584.58166858	Eh
Two Electron Energy	4079.78302739	Eh
Potential Energy	-4429.31698666	Eh
Kinetic Energy	2211.23514728	Eh
Virial Ratio	2.00309632
Dispersion correction	-0.025560728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.58955	18.83608	-1.75347
y	1.33678	0.25223	1.58901
z	2.63482	-1.25772	1.37710
μ [Debye]			6.95914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08183938	Eh
Final Single Point Energy	-2218.1074001
CPCM Dielectric	-0.03960605	Eh
Nuclear Repulsion	3286.71680181	Eh
Dispersion correction	-0.025560728	Eh

Report data

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