imazosulfuron_CONF189_octanol

Title:	imazosulfuron_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427218
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_CONF189_octanol
Cl	1.030789	1.389817	-2.529912
S	1.455962	1.479193	0.883603
O	2.119061	1.408767	2.166340
O	1.077578	2.759133	0.327174
O	0.935211	-1.341213	1.521252
O	-3.742768	2.284438	-0.524997
O	-5.647728	-1.923297	-0.060098
N	3.455215	-0.246791	-0.030628
N	3.095410	-0.230826	-2.242916
N	0.018467	0.647373	0.935240
N	-1.273773	-1.274960	1.041881
N	-2.501210	0.539191	0.264370
N	-3.458791	-1.601633	0.498492
C	2.403974	0.617471	-0.276092
C	3.844714	-0.729842	-1.261177
C	2.229924	0.569407	-1.647052
C	4.064284	-0.639147	1.123110
C	4.910109	-1.637079	-1.340862
C	5.094820	-1.521190	1.053323
C	5.529040	-2.027968	-0.189010
C	-0.036990	-0.694777	1.193563
C	-2.460103	-0.743783	0.581344
C	-3.658688	1.011597	-0.187476
C	-4.608801	-1.117410	0.050881
C	-4.781233	0.212449	-0.317726
C	-2.581037	3.103888	-0.424182
C	-5.497182	-3.295840	0.291739
H	3.702077	-0.228230	2.048895
H	5.206376	-2.003827	-2.313083
H	-0.840414	1.106033	0.596054
H	5.573764	-1.826766	1.971772
H	6.352115	-2.727886	-0.224283
H	-1.300401	-2.264505	1.251112
H	-5.722825	0.594006	-0.684622
H	-2.224562	3.177341	0.603880
H	-2.886864	4.091017	-0.760292
H	-1.778836	2.747689	-1.071989
H	-4.744448	-3.790148	-0.322543
H	-6.465559	-3.753119	0.106387
H	-5.238657	-3.417313	1.343776

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	1.700129
S2	C14	1.728058
S2	N10	1.661621
S2	O4	1.446041
S2	O3	1.445709
O5	C21	1.212615
O6	C26	1.425230
O6	C23	1.319513
O7	C27	1.424896
O7	C24	1.319522
N8	C14	1.382863
N8	C15	1.378150
N8	C17	1.362358
N9	C15	1.332023
N9	C16	1.320792
N10	C21	1.367908
N10	H30	1.031064
N11	C22	1.378993
N11	C21	1.374501
N11	H33	1.011774
N12	C23	1.329318
N12	C22	1.322189
N13	C24	1.325651
N13	C22	1.319147
C14	C16	1.382800
C15	C18	1.401605
C17	C19	1.358262
C17	H28	1.075697
C18	C20	1.364783
C18	H29	1.080505
C19	C20	1.410235
C19	H31	1.079960
C20	H32	1.081010
C23	C25	1.384092
C24	C25	1.390730
C25	H34	1.080182
C26	H37	1.090898
C26	H35	1.090588
C26	H36	1.086703
C27	H40	1.090125
C27	H38	1.090088
C27	H39	1.086836

Solvation input


CPCM Dielectric	-0.03386633Eh
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	-2104.52835876	Eh
Nuclear Repulsion	2958.48438646	Eh
Electronic Energy	-5063.01274523	Eh
One Electron Energy	-8771.25176097	Eh
Two Electron Energy	3708.23901574	Eh
Potential Energy	-4202.60519954	Eh
Kinetic Energy	2098.07684078	Eh
Virial Ratio	2.00307497
Dispersion correction	-0.022176796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.10326	11.21750	-0.88576
y	-10.34948	8.25385	-2.09563
z	6.17138	-5.95244	0.21895
μ [Debye]			5.80966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52835876	Eh
Final Single Point Energy	-2104.55053556
CPCM Dielectric	-0.03386633	Eh
Nuclear Repulsion	2958.48438646	Eh
Dispersion correction	-0.022176796	Eh

Report data

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