imazosulfuron_CONF206_octanol

Title:	imazosulfuron_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427206
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_octanol
Cl	1.420344	1.241300	-2.710525
S	1.479183	1.385124	0.727742
O	2.005680	1.321993	2.073272
O	1.193986	2.663893	0.118344
O	0.876507	-1.410110	1.288121
O	-3.752940	2.398815	-0.196212
O	-5.825617	-1.795224	0.307406
N	3.513549	-0.408345	0.062310
N	3.387213	-0.437726	-2.175499
N	0.021062	0.582872	0.641868
N	-1.339566	-1.287706	0.878165
N	-2.596653	0.579622	0.310613
N	-3.577534	-1.548965	0.592142
C	2.521878	0.479714	-0.311369
C	4.012859	-0.935034	-1.109671
C	2.490704	0.403383	-1.691621
C	3.991928	-0.783257	1.281223
C	5.050783	-1.875518	-1.056728
C	4.996827	-1.695452	1.339942
C	5.536870	-2.251510	0.162089
C	-0.083452	-0.740623	0.966412
C	-2.552875	-0.708344	0.576567
C	-3.796182	1.101118	0.045131
C	-4.756503	-1.023539	0.318440
C	-4.943837	0.331294	0.034728
C	-4.967002	3.085129	-0.469640
C	-5.674241	-3.185743	0.580723
H	3.554755	-0.331894	2.154279
H	5.432137	-2.278457	-1.983963
H	-0.830803	1.104841	0.391896
H	5.373579	-1.985222	2.309676
H	6.336335	-2.976103	0.229441
H	-1.379355	-2.275392	1.092904
H	-5.928507	0.719069	-0.177684
H	-5.660688	3.024353	0.371150
H	-5.449841	2.705626	-1.371985
H	-4.697268	4.125796	-0.627426
H	-5.032694	-3.672705	-0.153888
H	-6.674150	-3.606984	0.517597
H	-5.273476	-3.359977	1.579319

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	1.698806
S2	C14	1.728216
S2	N10	1.666463
S2	O3	1.446249
S2	O4	1.444975
O5	C21	1.213767
O6	C26	1.421174
O6	C23	1.320657
O7	C27	1.425188
O7	C24	1.318569
N8	C14	1.382641
N8	C15	1.378496
N8	C17	1.362041
N9	C15	1.332193
N9	C16	1.321110
N10	C21	1.366708
N10	H30	1.029860
N11	C22	1.377948
N11	C21	1.372920
N11	H33	1.011543
N12	C23	1.334657
N12	C22	1.315866
N13	C22	1.325448
N13	C24	1.319452
C14	C16	1.382712
C15	C18	1.401642
C17	C19	1.358444
C17	H28	1.075674
C18	C20	1.364978
C18	H29	1.080535
C19	C20	1.410030
C19	H31	1.079950
C20	H32	1.081072
C23	C25	1.381973
C24	C25	1.396839
C25	H34	1.079381
C26	H35	1.091706
C26	H36	1.091505
C26	H37	1.086573
C27	H38	1.090123
C27	H40	1.090029
C27	H39	1.086852

Solvation input


CPCM Dielectric	-0.03892987Eh
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	-2104.52806154	Eh
Nuclear Repulsion	2907.30181525	Eh
Electronic Energy	-5011.82987679	Eh
One Electron Energy	-8669.91882804	Eh
Two Electron Energy	3658.08895125	Eh
Potential Energy	-4202.59267466	Eh
Kinetic Energy	2098.06461312	Eh
Virial Ratio	2.00308067
Dispersion correction	-0.020195275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.09300	18.47091	-2.62209
y	-9.97365	7.90780	-2.06585
z	7.69853	-7.26794	0.43060
μ [Debye]			8.55514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52806154	Eh
Final Single Point Energy	-2104.54825682
CPCM Dielectric	-0.03892987	Eh
Nuclear Repulsion	2907.30181525	Eh
Dispersion correction	-0.020195275	Eh

Report data

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