imazosulfuron_CONF183_water

Title:	imazosulfuron_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427203
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF183_water
Cl	0.624988	0.965888	-2.357322
S	1.456188	1.493434	0.909232
O	2.180274	1.481785	2.160987
O	1.103070	2.755432	0.295702
O	0.896490	-1.254546	1.730781
O	-3.714281	2.298506	-0.579112
O	-5.594133	-1.924707	-0.162283
N	3.406171	-0.289951	-0.021387
N	2.772827	-0.565392	-2.156524
N	-0.006023	0.721693	1.081423
N	-1.298115	-1.204601	1.191548
N	-2.497376	0.580859	0.311513
N	-3.442344	-1.570018	0.524452
C	2.301206	0.511585	-0.236303
C	3.656267	-0.919339	-1.222048
C	1.960538	0.285651	-1.555433
C	4.162546	-0.525785	1.087027
C	4.733711	-1.808295	-1.322156
C	5.205400	-1.390831	0.997579
C	5.501354	-2.040660	-0.217858
C	-0.070385	-0.617270	1.364380
C	-2.462560	-0.696032	0.651473
C	-3.632753	1.030385	-0.214359
C	-4.568751	-1.106456	-0.000355
C	-4.735048	0.215365	-0.396861
C	-2.574544	3.139184	-0.414407
C	-5.453536	-3.295288	0.204624
H	3.904742	-0.007472	1.993100
H	4.923484	-2.289894	-2.269967
H	-0.854662	1.163256	0.693553
H	5.801963	-1.571426	1.878512
H	6.336851	-2.723879	-0.270161
H	-1.325750	-2.189465	1.421554
H	-5.657865	0.579038	-0.823923
H	-2.875542	4.117926	-0.776546
H	-1.728451	2.792137	-1.008409
H	-2.283857	3.224510	0.632595
H	-4.664925	-3.785209	-0.365310
H	-6.406029	-3.760557	-0.032720
H	-5.255461	-3.409998	1.269648

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	C16	1.699836
S2	C14	1.729258
S2	N10	1.662316
S2	O4	1.446980
S2	O3	1.446142
O5	C21	1.214585
O6	C26	1.425787
O6	C23	1.322052
O7	C27	1.425791
O7	C24	1.321803
N8	C14	1.381882
N8	C15	1.378501
N8	C17	1.362462
N9	C15	1.333788
N9	C16	1.321135
N10	C21	1.370047
N10	H30	1.032283
N11	C22	1.380672
N11	C21	1.371915
N11	H33	1.011743
N12	C23	1.329547
N12	C22	1.321830
N13	C24	1.326312
N13	C22	1.319076
C14	C16	1.381016
C15	C18	1.400411
C17	C19	1.357884
C17	H28	1.075211
C18	C20	1.364824
C18	H29	1.079952
C19	C20	1.409664
C19	H31	1.079141
C20	H32	1.080546
C23	C25	1.382975
C24	C25	1.389994
C25	H34	1.079922
C26	H36	1.090483
C26	H37	1.089951
C26	H35	1.086131
C27	H38	1.089383
C27	H40	1.089343
C27	H39	1.086301

Solvation input


CPCM Dielectric	-0.04082625Eh
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	-2104.52456938	Eh
Nuclear Repulsion	2977.09536711	Eh
Electronic Energy	-5081.61993650	Eh
One Electron Energy	-8808.62490547	Eh
Two Electron Energy	3727.00496898	Eh
Potential Energy	-4202.59562015	Eh
Kinetic Energy	2098.07105077	Eh
Virial Ratio	2.00307593
Dispersion correction	-0.022662828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.69046	9.96380	-0.72666
y	-8.90579	6.86978	-2.03601
z	5.36972	-5.26550	0.10422
μ [Debye]			5.50124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52456938	Eh
Final Single Point Energy	-2104.54723221
CPCM Dielectric	-0.04082625	Eh
Nuclear Repulsion	2977.09536711	Eh
Dispersion correction	-0.022662828	Eh

Report data

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