halosulfuron_CONF6_octanol

Title:	halosulfuron_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426669
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_CONF6_octanol
Cl	4.153743	2.396186	-1.341468
S	1.327597	-1.735059	1.086348
O	1.255092	-1.185743	2.419018
O	1.729141	-3.107618	0.896408
O	2.014697	2.843393	0.700432
O	0.453042	1.308504	1.139294
O	0.421263	-2.159163	-1.663935
O	-5.658779	0.849662	-1.600793
O	-3.461410	0.523628	2.474157
N	3.392196	-1.188484	-0.661723
N	-0.162700	-1.485663	0.423188
N	4.081175	-0.205420	-1.218539
N	-1.623077	-1.247539	-1.363779
N	-3.642900	-0.212465	-1.481196
N	-2.525055	-0.364913	0.589125
C	2.400863	-0.717267	0.111282
C	2.451251	0.670944	0.059102
C	3.534953	0.909609	-0.797640
C	3.799025	-2.551387	-0.965174
C	1.529508	1.619754	0.693951
C	-0.397902	-1.670521	-0.915559
C	-2.638022	-0.579102	-0.709678
C	-4.627792	0.443569	-0.883873
C	-3.521886	0.289281	1.177786
C	1.188260	3.871914	1.248041
C	-4.630064	0.733218	0.475751
C	-5.674314	0.579038	-2.999765
C	-2.327531	0.068780	3.210131
H	-0.861358	-0.950149	0.960913
H	2.963207	-3.123595	-1.352453
H	4.567995	-2.480169	-1.726506
H	4.211166	-3.037635	-0.085643
H	-1.771671	-1.382672	-2.355577
H	0.244039	3.953732	0.709824
H	0.990049	3.700479	2.305981
H	1.748712	4.795068	1.132555
H	-5.439148	1.267194	0.952283
H	-4.828718	1.040500	-3.510023
H	-6.597546	1.015540	-3.371824
H	-5.675940	-0.491738	-3.204203
H	-1.412134	0.558707	2.878743
H	-2.213664	-1.014198	3.149903
H	-2.519784	0.343903	4.243815

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	1.699577
S2	C16	1.771597
S2	N11	1.650141
S2	O3	1.443265
S2	O4	1.442648
O5	C25	1.428541
O5	C20	1.316337
O6	C20	1.205813
O7	C21	1.212382
O8	C27	1.424992
O8	C23	1.319780
O9	C28	1.426263
O9	C24	1.318770
N10	C19	1.454337
N10	C16	1.342506
N10	N12	1.323311
N11	C21	1.371764
N11	H29	1.031526
N12	C18	1.311032
N13	C22	1.380134
N13	C21	1.371448
N13	H33	1.011931
N14	C23	1.325590
N14	C22	1.318879
N15	C24	1.329723
N15	C22	1.321184
C16	C17	1.390105
C17	C20	1.467271
C17	C18	1.401919
C19	H32	1.086219
C19	H31	1.084441
C19	H30	1.084435
C23	C26	1.390136
C24	C26	1.384916
C25	H34	1.089920
C25	H35	1.089915
C25	H36	1.086120
C26	H37	1.080199
C27	H40	1.090119
C27	H38	1.090111
C27	H39	1.086885
C28	H42	1.090612
C28	H41	1.089862
C28	H43	1.086810

Solvation input


CPCM Dielectric	-0.03324183Eh
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	-2218.08561183	Eh
Nuclear Repulsion	3260.48500126	Eh
Electronic Energy	-5478.57061309	Eh
One Electron Energy	-9532.07981159	Eh
Two Electron Energy	4053.50919850	Eh
Potential Energy	-4429.33610142	Eh
Kinetic Energy	2211.25048959	Eh
Virial Ratio	2.00309107
Dispersion correction	-0.025029973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.45042	19.50677	-1.94366
y	0.82227	0.63880	1.46107
z	2.42884	-3.06587	-0.63703
μ [Debye]			6.38913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08561183	Eh
Final Single Point Energy	-2218.11064181
CPCM Dielectric	-0.03324183	Eh
Nuclear Repulsion	3260.48500126	Eh
Dispersion correction	-0.025029973	Eh

Report data

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