imazosulfuron_CONF188_octanol

Title:	imazosulfuron_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427219
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_CONF188_octanol
Cl	0.242796	-1.777084	-1.822446
S	1.126001	-1.384852	1.458540
O	0.461296	-2.661525	1.317646
O	1.900315	-1.094571	2.644150
O	1.238930	1.536375	1.237300
O	-4.928312	2.913676	-1.214102
O	-4.172345	-1.450355	0.177305
N	3.376915	-0.535261	0.026393
N	2.684311	-0.796419	-2.090324
N	-0.109557	-0.285464	1.292256
N	-0.930695	1.790468	0.655796
N	-2.931774	2.355611	-0.262674
N	-2.549438	0.135769	0.432329
C	2.110899	-1.087758	0.067254
C	3.682367	-0.384625	-1.309641
C	1.744906	-1.210318	-1.259682
C	4.247787	-0.172454	1.009295
C	4.923880	0.151699	-1.677555
C	5.452683	0.347685	0.659340
C	5.800736	0.515271	-0.696991
C	0.141742	1.045525	1.082260
C	-2.193380	1.397596	0.262746
C	-4.146140	2.005416	-0.662403
C	-3.771611	-0.201703	0.031729
C	-4.642184	0.712616	-0.536271
C	-4.422172	4.232371	-1.403927
C	-3.275744	-2.404490	0.740076
H	3.943226	-0.319560	2.030840
H	5.147889	0.262761	-2.728750
H	-1.055885	-0.631900	1.077167
H	6.138560	0.630783	1.443957
H	6.763943	0.931961	-0.955959
H	-0.723475	2.769214	0.504786
H	-5.633309	0.437964	-0.866607
H	-4.171008	4.710102	-0.457073
H	-5.224295	4.787478	-1.883080
H	-3.545755	4.237412	-2.052259
H	-2.392721	-2.545687	0.115316
H	-3.827498	-3.339794	0.778566
H	-2.974565	-2.132004	1.752097

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	1.701253
S2	C14	1.730308
S2	N10	1.662200
S2	O3	1.446229
S2	O4	1.445509
O5	C21	1.211938
O6	C26	1.425190
O6	C23	1.319508
O7	C27	1.425124
O7	C24	1.319436
N8	C14	1.381926
N8	C15	1.378760
N8	C17	1.362404
N9	C15	1.332350
N9	C16	1.320515
N10	C21	1.370686
N10	H30	1.030445
N11	C22	1.379569
N11	C21	1.373657
N11	H33	1.011775
N12	C23	1.325558
N12	C22	1.318744
N13	C24	1.329690
N13	C22	1.322022
C14	C16	1.381930
C15	C18	1.401556
C17	C19	1.358230
C17	H28	1.076082
C18	C20	1.364759
C18	H29	1.080521
C19	C20	1.410269
C19	H31	1.079905
C20	H32	1.080955
C23	C25	1.390432
C24	C25	1.384377
C25	H34	1.080224
C26	H37	1.090168
C26	H35	1.089882
C26	H36	1.086799
C27	H38	1.090867
C27	H40	1.090479
C27	H39	1.086604

Solvation input


CPCM Dielectric	-0.03427774Eh
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	-2104.52714274	Eh
Nuclear Repulsion	2981.15159273	Eh
Electronic Energy	-5085.67873547	Eh
One Electron Energy	-8816.64684838	Eh
Two Electron Energy	3730.96811291	Eh
Potential Energy	-4202.60445646	Eh
Kinetic Energy	2098.07731372	Eh
Virial Ratio	2.00307416
Dispersion correction	-0.022724972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80974	7.62440	-0.18534
y	11.96295	-10.10226	1.86070
z	1.19874	-1.81367	-0.61493
μ [Debye]			5.00334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52714274	Eh
Final Single Point Energy	-2104.54986771
CPCM Dielectric	-0.03427774	Eh
Nuclear Repulsion	2981.15159273	Eh
Dispersion correction	-0.022724972	Eh

Report data

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