imazosulfuron_CONF208_octanol

Title:	imazosulfuron_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427204
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_CONF208_octanol
Cl	1.104628	-2.372257	-2.121278
S	1.171635	-1.329181	1.162191
O	0.612458	-2.651919	0.996427
O	1.726216	-0.929074	2.437292
O	1.180123	1.553900	0.736885
O	-5.350970	2.973321	-0.426775
O	-4.180594	-1.498502	0.457914
N	3.525124	-0.319372	0.052383
N	3.389961	-1.050402	-2.062185
N	-0.086849	-0.321764	0.744501
N	-1.030547	1.762041	0.331361
N	-3.184278	2.372532	-0.052548
N	-2.661073	0.109927	0.370419
C	2.361591	-1.058187	-0.060012
C	4.116723	-0.351258	-1.191827
C	2.336941	-1.466503	-1.380992
C	4.082024	0.354332	1.096988
C	5.334099	0.313160	-1.394793
C	5.261191	1.001471	0.907074
C	5.900161	0.984134	-0.349646
C	0.092370	1.027701	0.622075
C	-2.348700	1.378649	0.213163
C	-4.457341	2.041489	-0.158770
C	-3.952972	-0.211082	0.271093
C	-4.924102	0.734808	0.002012
C	-4.911456	4.317570	-0.604467
C	-5.520022	-1.971473	0.410492
H	3.563216	0.341129	2.038944
H	5.787474	0.276039	-2.374797
H	-1.037875	-0.706984	0.654414
H	5.698497	1.529932	1.741115
H	6.837929	1.505304	-0.481520
H	-0.860878	2.752278	0.213333
H	-5.975889	0.509969	-0.086863
H	-4.232971	4.409979	-1.452716
H	-4.423084	4.704340	0.289839
H	-5.810642	4.895666	-0.800332
H	-5.470733	-3.039038	0.606769
H	-5.968433	-1.813956	-0.572162
H	-6.139170	-1.500431	1.176324

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	1.699120
S2	C14	1.727198
S2	N10	1.665274
S2	O4	1.446903
S2	O3	1.445611
O5	C21	1.213785
O6	C26	1.425396
O6	C23	1.318602
O7	C27	1.421273
O7	C24	1.320668
N8	C14	1.382855
N8	C15	1.378066
N8	C17	1.362063
N9	C15	1.332107
N9	C16	1.321369
N10	C21	1.366808
N10	H30	1.030029
N11	C22	1.377856
N11	C21	1.372848
N11	H33	1.011577
N12	C22	1.325366
N12	C23	1.319683
N13	C24	1.334884
N13	C22	1.316040
C14	C16	1.382866
C15	C18	1.401660
C17	C19	1.358415
C17	H28	1.075461
C18	C20	1.364905
C18	H29	1.080433
C19	C20	1.409939
C19	H31	1.079876
C20	H32	1.080934
C23	C25	1.396829
C24	C25	1.382102
C25	H34	1.079216
C26	H35	1.090141
C26	H36	1.089900
C26	H37	1.086781
C27	H40	1.091661
C27	H39	1.091555
C27	H38	1.086577

Solvation input


CPCM Dielectric	-0.03901812Eh
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	-2104.52829859	Eh
Nuclear Repulsion	2903.87090787	Eh
Electronic Energy	-5008.39920646	Eh
One Electron Energy	-8663.06443901	Eh
Two Electron Energy	3654.66523255	Eh
Potential Energy	-4202.59140605	Eh
Kinetic Energy	2098.06310746	Eh
Virial Ratio	2.00308150
Dispersion correction	-0.020134770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.58081	16.41422	-2.16659
y	16.25148	-13.63246	2.61903
z	3.70805	-3.99923	-0.29118
μ [Debye]			8.67130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52829859	Eh
Final Single Point Energy	-2104.54843336
CPCM Dielectric	-0.03901812	Eh
Nuclear Repulsion	2903.87090787	Eh
Dispersion correction	-0.020134770	Eh

Report data

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