imazosulfuron_CONF206_water

Title:	imazosulfuron_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427186
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_CONF206_water
Cl	1.421238	1.234569	-2.710571
S	1.483319	1.381355	0.721619
O	2.015079	1.331535	2.067553
O	1.204510	2.662035	0.108475
O	0.875925	-1.399352	1.311068
O	-3.758433	2.403543	-0.200176
O	-5.825900	-1.791958	0.306340
N	3.518567	-0.412056	0.060094
N	3.397322	-0.435352	-2.179812
N	0.021482	0.590154	0.651895
N	-1.337431	-1.281012	0.884848
N	-2.594039	0.586107	0.310337
N	-3.573453	-1.546013	0.593550
C	2.517793	0.467069	-0.313638
C	4.023757	-0.931069	-1.111554
C	2.493638	0.397465	-1.693992
C	3.988088	-0.797420	1.279651
C	5.064821	-1.866181	-1.059782
C	4.996227	-1.705779	1.337688
C	5.546130	-2.249267	0.158951
C	-0.085212	-0.732295	0.979798
C	-2.551613	-0.702007	0.577731
C	-3.796309	1.103723	0.043657
C	-4.753445	-1.021312	0.318338
C	-4.941502	0.332247	0.033580
C	-4.980554	3.081012	-0.471143
C	-5.683186	-3.184786	0.579400
H	3.544578	-0.357090	2.154483
H	5.454306	-2.262257	-1.985975
H	-0.830571	1.109101	0.397046
H	5.366528	-2.002665	2.307284
H	6.348070	-2.970453	0.224692
H	-1.375071	-2.267536	1.104495
H	-5.925155	0.721586	-0.179323
H	-5.669368	3.012396	0.372075
H	-5.461872	2.693450	-1.370044
H	-4.719034	4.122859	-0.631061
H	-5.043977	-3.674290	-0.154489
H	-6.685152	-3.598970	0.513548
H	-5.287111	-3.360988	1.578680

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	1.698298
S2	C14	1.725634
S2	N10	1.663679
S2	O3	1.448029
S2	O4	1.447004
O5	C21	1.215931
O6	C26	1.423365
O6	C23	1.323035
O7	C27	1.426499
O7	C24	1.320681
N8	C14	1.383505
N8	C15	1.377443
N8	C17	1.362452
N9	C15	1.333916
N9	C16	1.321458
N10	C21	1.366666
N10	H30	1.029684
N11	C22	1.379785
N11	C21	1.370459
N11	H33	1.011381
N12	C23	1.335851
N12	C22	1.316259
N13	C22	1.325426
N13	C24	1.320392
C14	C16	1.382319
C15	C18	1.400332
C17	C19	1.358245
C17	H28	1.075138
C18	C20	1.365183
C18	H29	1.080004
C19	C20	1.409678
C19	H31	1.079528
C20	H32	1.080527
C23	C25	1.380849
C24	C25	1.395914
C25	H34	1.079113
C26	H35	1.090958
C26	H36	1.090823
C26	H37	1.086007
C27	H38	1.089401
C27	H40	1.089258
C27	H39	1.086196

Solvation input


CPCM Dielectric	-0.04693112Eh
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	-2104.52604060	Eh
Nuclear Repulsion	2906.44363708	Eh
Electronic Energy	-5010.96967768	Eh
One Electron Energy	-8668.37865588	Eh
Two Electron Energy	3657.40897820	Eh
Potential Energy	-4202.57722032	Eh
Kinetic Energy	2098.05117972	Eh
Virial Ratio	2.00308613
Dispersion correction	-0.020165483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.16567	18.44515	-2.72052
y	-9.99596	7.77819	-2.21776
z	7.70141	-7.29032	0.41109
μ [Debye]			8.98255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.5260406	Eh
Final Single Point Energy	-2104.54620608
CPCM Dielectric	-0.04693112	Eh
Nuclear Repulsion	2906.44363708	Eh
Dispersion correction	-0.020165483	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License