halosulfuron_CONF2_water

Title:	halosulfuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426655
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_CONF2_water
Cl	4.409701	2.316824	0.514100
S	1.017610	-1.587292	-1.515895
O	1.428840	-2.970508	-1.572218
O	0.653669	-0.905808	-2.736271
O	1.856305	2.927813	-0.931248
O	0.196887	1.434080	-1.032776
O	0.765542	-2.310773	1.298661
O	-5.167564	0.551048	2.952410
O	-3.941608	0.731489	-1.519706
N	3.446623	-1.200162	-0.260808
N	-0.281710	-1.430656	-0.511813
N	4.268986	-0.266966	0.193038
N	-1.286653	-1.413045	1.580852
N	-3.225884	-0.445352	2.269816
N	-2.603755	-0.338859	-0.004151
C	2.303280	-0.665584	-0.720282
C	2.391047	0.712356	-0.563482
C	3.655413	0.878798	0.015650
C	3.887518	-2.585228	-0.188664
C	1.360517	1.709922	-0.870684
C	-0.202986	-1.757967	0.817832
C	-2.422682	-0.697986	1.254327
C	-4.319664	0.248337	1.984203
C	-3.708009	0.350732	-0.276101
C	0.935386	3.997276	-1.165124
C	-4.628898	0.684377	0.701482
C	-4.872824	0.143140	4.286938
C	-2.998519	0.396595	-2.537131
H	-1.076836	-0.842548	-0.808239
H	4.807363	-2.588146	0.384626
H	3.150232	-3.196162	0.318744
H	4.085203	-2.980149	-1.180371
H	-1.199893	-1.659125	2.558346
H	0.200008	4.066666	-0.364371
H	1.532855	4.903334	-1.185333
H	0.425272	3.879510	-2.120284
H	-5.523621	1.248395	0.483017
H	-3.931854	0.564347	4.638854
H	-4.840166	-0.941909	4.378596
H	-5.685766	0.528577	4.895747
H	-3.423727	0.769494	-3.464548
H	-2.860282	-0.681428	-2.621937
H	-2.039058	0.884161	-2.367355

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	1.698623
S2	C16	1.770732
S2	N11	1.649530
S2	O4	1.444365
S2	O3	1.444150
O5	C25	1.430574
O5	C20	1.316333
O6	C20	1.206813
O7	C21	1.214429
O8	C27	1.426263
O8	C23	1.322117
O9	C28	1.427139
O9	C24	1.321400
N10	C19	1.455335
N10	C16	1.343177
N10	N12	1.324051
N11	C21	1.371600
N11	H29	1.032456
N12	C18	1.311760
N13	C22	1.381481
N13	C21	1.369491
N13	H33	1.011720
N14	C23	1.326323
N14	C22	1.319157
N15	C24	1.329989
N15	C22	1.321184
C16	C17	1.389607
C17	C20	1.466800
C17	C18	1.400614
C19	H32	1.085599
C19	H30	1.083875
C19	H31	1.083648
C23	C26	1.389651
C24	C26	1.383844
C25	H34	1.089404
C25	H36	1.089227
C25	H35	1.085504
C26	H37	1.079987
C27	H39	1.089403
C27	H38	1.089351
C27	H40	1.086317
C28	H42	1.090154
C28	H43	1.089546
C28	H41	1.086259

Solvation input


CPCM Dielectric	-0.03986246Eh
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	-2218.08338239	Eh
Nuclear Repulsion	3256.69941661	Eh
Electronic Energy	-5474.78279900	Eh
One Electron Energy	-9524.61409600	Eh
Two Electron Energy	4049.83129700	Eh
Potential Energy	-4429.30796589	Eh
Kinetic Energy	2211.22458350	Eh
Virial Ratio	2.00310181
Dispersion correction	-0.024971426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.55449	19.77443	-1.78007
y	0.72282	0.74172	1.46455
z	2.78739	-1.50846	1.27893
μ [Debye]			6.70051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08338239	Eh
Final Single Point Energy	-2218.10835382
CPCM Dielectric	-0.03986246	Eh
Nuclear Repulsion	3256.69941661	Eh
Dispersion correction	-0.024971426	Eh

Report data

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