halosulfuron_CONF13_water

Title:	halosulfuron_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426661
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_CONF13_water
Cl	3.937626	2.488776	-1.188606
S	1.329105	-1.914226	0.988259
O	1.254704	-1.464104	2.358702
O	1.779288	-3.256013	0.705605
O	1.736841	2.717268	0.807215
O	0.293293	1.061157	1.208143
O	0.440020	-2.167858	-1.772611
O	-5.309196	1.405280	-1.599123
O	-3.420746	0.327397	2.499773
N	3.384484	-1.163309	-0.694045
N	-0.179877	-1.685825	0.356871
N	4.022173	-0.115850	-1.192380
N	-1.574160	-1.204462	-1.438576
N	-3.444431	0.085168	-1.523824
N	-2.497043	-0.470380	0.564546
C	2.351556	-0.788459	0.077769
C	2.319501	0.601493	0.091721
C	3.400802	0.944591	-0.730467
C	3.862672	-2.486475	-1.064526
C	1.339805	1.463317	0.761498
C	-0.383896	-1.720302	-1.001217
C	-2.545746	-0.497908	-0.754657
C	-4.377617	0.786326	-0.894613
C	-3.430649	0.247927	1.180905
C	0.842377	3.664237	1.397062
C	-4.425739	0.915000	0.487991
C	-5.276075	1.318414	-3.022179
C	-2.404519	-0.358273	3.229874
H	-0.875321	-1.170540	0.920006
H	4.251241	-3.016015	-0.200377
H	3.071512	-3.060800	-1.533107
H	4.664823	-2.336961	-1.777738
H	-1.684748	-1.217795	-2.444232
H	1.339392	4.626232	1.323513
H	-0.103471	3.704205	0.858464
H	0.656112	3.433078	2.444905
H	-5.186155	1.496089	0.988267
H	-4.353143	1.729258	-3.429785
H	-6.115407	1.913747	-3.370182
H	-5.398321	0.292167	-3.366530
H	-1.412827	0.026360	2.993107
H	-2.438154	-1.433551	3.055539
H	-2.614618	-0.163871	4.277732

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	1.697816
S2	C16	1.772498
S2	N11	1.651619
S2	O3	1.444389
S2	O4	1.443243
O5	C25	1.429943
O5	C20	1.316101
O6	C20	1.206819
O7	C21	1.214163
O8	C27	1.426089
O8	C23	1.321846
O9	C28	1.426853
O9	C24	1.321297
N10	C19	1.454884
N10	C16	1.342814
N10	N12	1.323690
N11	C21	1.373760
N11	H29	1.032609
N12	C18	1.313012
N13	C22	1.382369
N13	C21	1.368979
N13	H33	1.011806
N14	C23	1.326034
N14	C22	1.318799
N15	C24	1.329467
N15	C22	1.320389
C16	C17	1.390392
C17	C20	1.466679
C17	C18	1.401043
C19	H30	1.085427
C19	H31	1.084136
C19	H32	1.083731
C23	C26	1.389412
C24	C26	1.383951
C25	H35	1.089180
C25	H36	1.089084
C25	H34	1.085296
C26	H37	1.079895
C27	H38	1.089375
C27	H40	1.089360
C27	H39	1.086281
C28	H42	1.089838
C28	H41	1.089704
C28	H43	1.086250

Solvation input


CPCM Dielectric	-0.03955468Eh
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	-2218.08187697	Eh
Nuclear Repulsion	3284.70720564	Eh
Electronic Energy	-5502.78908262	Eh
One Electron Energy	-9580.55928750	Eh
Two Electron Energy	4077.77020488	Eh
Potential Energy	-4429.32265429	Eh
Kinetic Energy	2211.24077732	Eh
Virial Ratio	2.00309378
Dispersion correction	-0.025508382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.72996	18.74290	-1.98707
y	1.33999	0.42255	1.76254
z	2.30993	-2.93976	-0.62983
μ [Debye]			6.93854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08187697	Eh
Final Single Point Energy	-2218.10738536
CPCM Dielectric	-0.03955468	Eh
Nuclear Repulsion	3284.70720564	Eh
Dispersion correction	-0.025508382	Eh

Report data

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