halosulfuron_CONF18_octanol

Title:	halosulfuron_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426677
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_CONF18_octanol
Cl	4.741077	2.080066	0.376264
S	0.942159	-1.446720	-1.577583
O	1.259090	-2.842704	-1.757417
O	0.568442	-0.632896	-2.712293
O	0.430648	1.613623	-0.742499
O	2.177585	2.927826	-1.210393
O	0.756664	-2.213808	1.260689
O	-5.158918	0.625676	3.014416
O	-4.051053	0.731765	-1.491590
N	3.413455	-1.328494	-0.353820
N	-0.303755	-1.274358	-0.510352
N	4.338869	-0.487603	0.075617
N	-1.277872	-1.285165	1.590017
N	-3.217563	-0.336890	2.301803
N	-2.650740	-0.262708	0.014972
C	2.318182	-0.675786	-0.782574
C	2.553757	0.682740	-0.630775
C	3.844503	0.715246	-0.091916
C	3.719199	-2.749490	-0.310074
C	1.716193	1.858169	-0.908383
C	-0.209701	-1.640656	0.805807
C	-2.431059	-0.596163	1.276172
C	-4.333439	0.325558	2.030994
C	-3.780995	0.389082	-0.245751
C	-0.467960	2.702332	-0.965321
C	-4.685830	0.724271	0.745837
C	-4.818755	0.238365	4.343502
C	-3.182289	0.305207	-2.537540
H	-1.137915	-0.740688	-0.800042
H	3.886070	-3.139921	-1.310115
H	4.630741	-2.850360	0.268741
H	2.922758	-3.299307	0.178252
H	-1.180373	-1.532996	2.566332
H	-0.229530	3.551692	-0.325893
H	-0.459651	3.018362	-2.008266
H	-1.455422	2.335736	-0.702100
H	-5.602056	1.256446	0.535987
H	-5.632175	0.596176	4.969142
H	-3.885893	0.697450	4.670757
H	-4.740377	-0.844443	4.441082
H	-2.193907	0.761542	-2.464126
H	-3.647166	0.641457	-3.460387
H	-3.084949	-0.780635	-2.566145

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	1.698756
S2	C16	1.766301
S2	N11	1.649543
S2	O4	1.445524
S2	O3	1.442760
O5	C25	1.429137
O5	C20	1.319070
O6	C20	1.203436
O7	C21	1.212139
O8	C27	1.425549
O8	C23	1.318562
O9	C28	1.425031
O9	C24	1.320029
N10	C19	1.454174
N10	C16	1.345169
N10	N12	1.322084
N11	C21	1.369414
N11	H29	1.031769
N12	C18	1.311225
N13	C22	1.379515
N13	C21	1.371987
N13	H33	1.011987
N14	C23	1.325652
N14	C22	1.318230
N15	C24	1.330520
N15	C22	1.322905
C16	C17	1.387131
C17	C20	1.469766
C17	C18	1.399089
C19	H30	1.086446
C19	H31	1.084486
C19	H32	1.084011
C23	C26	1.390964
C24	C26	1.383591
C25	H35	1.089807
C25	H34	1.089555
C25	H36	1.085707
C26	H37	1.080147
C27	H40	1.090017
C27	H39	1.089994
C27	H38	1.086787
C28	H41	1.091114
C28	H43	1.090571
C28	H42	1.086656

Solvation input


CPCM Dielectric	-0.03670131Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.08378533	Eh
Nuclear Repulsion	3271.99531469	Eh
Electronic Energy	-5490.07910002	Eh
One Electron Energy	-9553.63009832	Eh
Two Electron Energy	4063.55099830	Eh
Potential Energy	-4429.33255587	Eh
Kinetic Energy	2211.24877054	Eh
Virial Ratio	2.00309102
Dispersion correction	-0.026562564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.88226	23.46460	-3.41766
y	-2.73105	2.60975	-0.12131
z	3.69226	-2.19169	1.50057
μ [Debye]			9.49246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08378533	Eh
Final Single Point Energy	-2218.11034789
CPCM Dielectric	-0.03670131	Eh
Nuclear Repulsion	3271.99531469	Eh
Dispersion correction	-0.026562564	Eh

Report data

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