halosulfuron_CONF17_octanol

Title:	halosulfuron_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426678
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_CONF17_octanol
Cl	4.542005	2.256425	-1.002946
S	1.236638	-1.745490	0.932841
O	1.155208	-1.228196	2.280171
O	1.548189	-3.135473	0.705061
O	0.614713	1.409015	0.960143
O	2.457187	2.623970	1.317715
O	0.391256	-1.825261	-1.886644
O	-5.683766	1.190947	-1.529892
O	-3.604903	0.204083	2.501740
N	3.363230	-1.274752	-0.762858
N	-0.215555	-1.363935	0.249083
N	4.176529	-0.327753	-1.198169
N	-1.639268	-0.902655	-1.518017
N	-3.660790	0.137454	-1.525280
N	-2.598948	-0.338705	0.524282
C	2.411206	-0.771689	0.043309
C	2.630158	0.593756	0.148856
C	3.757405	0.790308	-0.655972
C	3.622837	-2.640109	-1.189769
C	1.910471	1.643800	0.883863
C	-0.431959	-1.404903	-1.102397
C	-2.673638	-0.343962	-0.796417
C	-4.671355	0.677908	-0.858766
C	-3.627201	0.190453	1.182048
C	-0.179088	2.376869	1.649726
C	-4.721118	0.731936	0.530305
C	-5.648153	1.169301	-2.954779
C	-2.533094	-0.438110	3.187173
H	-0.949575	-0.943013	0.839352
H	4.399056	-2.584813	-1.945156
H	3.976298	-3.244606	-0.359181
H	2.732592	-3.082996	-1.622520
H	-1.769697	-0.903429	-2.521713
H	-0.066226	3.368896	1.213642
H	-1.210501	2.059657	1.530358
H	0.073435	2.414325	2.709265
H	-5.554234	1.166401	1.063177
H	-4.794778	1.724130	-3.344931
H	-6.566550	1.652669	-3.277290
H	-5.622649	0.151015	-3.342668
H	-1.576441	0.055391	3.009086
H	-2.457431	-1.493274	2.922206
H	-2.769478	-0.356177	4.244646

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	1.698672
S2	C16	1.766116
S2	N11	1.649841
S2	O3	1.445518
S2	O4	1.442567
O5	C25	1.429121
O5	C20	1.319065
O6	C20	1.203270
O7	C21	1.212199
O8	C27	1.425496
O8	C23	1.318558
O9	C28	1.425133
O9	C24	1.319951
N10	C19	1.453908
N10	C16	1.345112
N10	N12	1.322028
N11	C21	1.369309
N11	H29	1.031687
N12	C18	1.311374
N13	C22	1.379408
N13	C21	1.372074
N13	H33	1.012135
N14	C23	1.325735
N14	C22	1.318132
N15	C24	1.330402
N15	C22	1.322820
C16	C17	1.386910
C17	C20	1.469958
C17	C18	1.398952
C19	H31	1.086383
C19	H30	1.084520
C19	H32	1.084416
C23	C26	1.391012
C24	C26	1.383701
C25	H36	1.089859
C25	H34	1.089507
C25	H35	1.085673
C26	H37	1.080183
C27	H38	1.090093
C27	H40	1.089961
C27	H39	1.086789
C28	H41	1.091074
C28	H42	1.090552
C28	H43	1.086664

Solvation input


CPCM Dielectric	-0.03674677Eh
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	-2218.08365476	Eh
Nuclear Repulsion	3273.30327865	Eh
Electronic Energy	-5491.38693341	Eh
One Electron Energy	-9556.25715851	Eh
Two Electron Energy	4064.87022510	Eh
Potential Energy	-4429.33442940	Eh
Kinetic Energy	2211.25077464	Eh
Virial Ratio	2.00309005
Dispersion correction	-0.026593425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.92017	23.26614	-3.65403
y	-2.60638	2.73461	0.12824
z	2.21476	-2.85267	-0.63790
μ [Debye]			9.43390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08365476	Eh
Final Single Point Energy	-2218.11024818
CPCM Dielectric	-0.03674677	Eh
Nuclear Repulsion	3273.30327865	Eh
Dispersion correction	-0.026593425	Eh

Report data

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