imazosulfuron_CONF207_octanol

Title:	imazosulfuron_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427205
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_CONF207_octanol
Cl	1.323118	1.205910	-2.671434
S	1.494135	1.395201	0.756153
O	2.047360	1.333004	2.091389
O	1.205768	2.674639	0.148432
O	0.887309	-1.390312	1.352530
O	-3.723581	2.402332	-0.226329
O	-5.792977	-1.799461	0.232755
N	3.513506	-0.401410	0.050591
N	3.313986	-0.460461	-2.181372
N	0.031483	0.601957	0.702676
N	-1.327235	-1.269977	0.930966
N	-2.575765	0.590079	0.322621
N	-3.555458	-1.541649	0.583394
C	2.507296	0.478726	-0.301615
C	3.975965	-0.941497	-1.130154
C	2.431572	0.384810	-1.678946
C	4.031921	-0.759712	1.257992
C	5.018963	-1.877314	-1.099265
C	5.041923	-1.667354	1.295340
C	5.546062	-2.235944	0.107572
C	-0.071771	-0.722282	1.025737
C	-2.534203	-0.696972	0.593790
C	-3.769033	1.105519	0.018910
C	-4.728297	-1.022598	0.272641
C	-4.912476	0.330272	-0.022531
C	-4.930967	3.083357	-0.539554
C	-5.642199	-3.188850	0.513053
H	3.620827	-0.299309	2.138916
H	5.372281	-2.289819	-2.033225
H	-0.819852	1.118529	0.438755
H	5.450554	-1.944031	2.255879
H	6.350748	-2.955996	0.157485
H	-1.367741	-2.257400	1.146902
H	-5.891574	0.713525	-0.266237
H	-4.659652	4.124333	-0.692538
H	-5.650112	3.023015	0.279577
H	-5.384381	2.699273	-1.455179
H	-6.637321	-3.615676	0.420191
H	-5.270844	-3.358946	1.523608
H	-4.975738	-3.673194	-0.200817

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	1.699385
S2	C14	1.727801
S2	N10	1.664766
S2	O3	1.446645
S2	O4	1.445490
O5	C21	1.213628
O6	C26	1.421157
O6	C23	1.320580
O7	C27	1.425378
O7	C24	1.318579
N8	C14	1.382442
N8	C15	1.378304
N8	C17	1.361966
N9	C15	1.332168
N9	C16	1.321200
N10	C21	1.366982
N10	H30	1.030181
N11	C22	1.377967
N11	C21	1.373004
N11	H33	1.011570
N12	C23	1.334844
N12	C22	1.315964
N13	C22	1.325349
N13	C24	1.319671
C14	C16	1.382604
C15	C18	1.401625
C17	C19	1.358423
C17	H28	1.075638
C18	C20	1.364883
C18	H29	1.080405
C19	C20	1.410051
C19	H31	1.079891
C20	H32	1.080965
C23	C25	1.382095
C24	C25	1.396891
C25	H34	1.079309
C26	H36	1.091690
C26	H37	1.091547
C26	H35	1.086576
C27	H40	1.090124
C27	H39	1.089981
C27	H38	1.086771

Solvation input


CPCM Dielectric	-0.03906842Eh
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	-2104.52802295	Eh
Nuclear Repulsion	2911.29227661	Eh
Electronic Energy	-5015.82029956	Eh
One Electron Energy	-8677.89646770	Eh
Two Electron Energy	3662.07616814	Eh
Potential Energy	-4202.59236958	Eh
Kinetic Energy	2098.06434663	Eh
Virial Ratio	2.00308078
Dispersion correction	-0.020258769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.64212	18.06359	-2.57853
y	-9.87118	7.81345	-2.05773
z	7.09400	-6.77195	0.32205
μ [Debye]			8.42511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52802295	Eh
Final Single Point Energy	-2104.54828172
CPCM Dielectric	-0.03906842	Eh
Nuclear Repulsion	2911.29227661	Eh
Dispersion correction	-0.020258769	Eh

Report data

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