imazosulfuron_CONF199_water

Title:	imazosulfuron_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427190
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_CONF199_water
Cl	3.483103	-0.215967	3.035797
S	1.225644	1.375002	0.825022
O	1.233469	1.675354	2.236952
O	1.166856	2.453498	-0.145296
O	0.376784	-1.244616	1.876483
O	-3.491129	2.046787	-1.798836
O	-6.034692	-1.548905	-0.336301
N	2.977940	-0.010285	-0.775104
N	4.367736	-0.984983	0.684186
N	-0.093181	0.441679	0.429748
N	-1.651071	-1.222495	0.880397
N	-2.546633	0.429053	-0.487760
N	-3.834599	-1.398128	0.267662
C	2.582682	0.370306	0.495522
C	4.070924	-0.829936	-0.605430
C	3.467421	-0.272026	1.342994
C	2.478830	0.285403	-2.008750
C	4.705569	-1.370486	-1.731084
C	3.083394	-0.241894	-3.104528
C	4.212518	-1.076689	-2.969982
C	-0.401861	-0.703840	1.120545
C	-2.719773	-0.697015	0.183133
C	-3.607406	0.915122	-1.125407
C	-4.881322	-0.904175	-0.379317
C	-4.835207	0.278060	-1.108838
C	-2.233932	2.719602	-1.809408
C	-6.125306	-2.761072	0.409270
H	1.622629	0.936170	-2.071598
H	5.567029	-2.006182	-1.587112
H	-0.841918	0.859854	-0.144913
H	2.684363	-0.004789	-4.079107
H	4.684923	-1.483262	-3.852825
H	-1.844108	-2.082767	1.376258
H	-5.697916	0.672527	-1.625018
H	-2.385439	3.615885	-2.403962
H	-1.457682	2.114255	-2.278099
H	-1.925333	3.012693	-0.805722
H	-7.153521	-3.094141	0.300583
H	-5.910732	-2.601886	1.465433
H	-5.457587	-3.526819	0.016238

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	1.693804
S2	C14	1.720330
S2	N10	1.663320
S2	O4	1.451939
S2	O3	1.443544
O5	C21	1.212505
O6	C26	1.425951
O6	C23	1.322003
O7	C27	1.425986
O7	C24	1.322040
N8	C14	1.384041
N8	C15	1.376674
N8	C17	1.363240
N9	C15	1.332384
N9	C16	1.323972
N10	C21	1.372843
N10	H30	1.032334
N11	C22	1.380011
N11	C21	1.373754
N11	H33	1.011538
N12	C23	1.329698
N12	C22	1.322159
N13	C24	1.325972
N13	C22	1.319675
C14	C16	1.383316
C15	C18	1.400737
C17	C19	1.358039
C17	H28	1.077278
C18	C20	1.365388
C18	H29	1.080255
C19	C20	1.410640
C19	H31	1.079467
C20	H32	1.080685
C23	C25	1.383336
C24	C25	1.389967
C25	H34	1.079960
C26	H36	1.090266
C26	H37	1.090193
C26	H35	1.086173
C27	H39	1.089432
C27	H40	1.089354
C27	H38	1.086266

Solvation input


CPCM Dielectric	-0.04918544Eh
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	-2104.52437194	Eh
Nuclear Repulsion	2925.54730534	Eh
Electronic Energy	-5030.07167727	Eh
One Electron Energy	-8705.22870079	Eh
Two Electron Energy	3675.15702352	Eh
Potential Energy	-4202.57383086	Eh
Kinetic Energy	2098.04945892	Eh
Virial Ratio	2.00308616
Dispersion correction	-0.021373803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.42386	20.13044	-2.29342
y	-3.00105	1.85697	-1.14409
z	-19.47338	15.33325	-4.14013
μ [Debye]			12.37660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52437194	Eh
Final Single Point Energy	-2104.54574574
CPCM Dielectric	-0.04918544	Eh
Nuclear Repulsion	2925.54730534	Eh
Dispersion correction	-0.021373803	Eh

Report data

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