imazosulfuron_CONF201_octanol

Title:	imazosulfuron_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427208
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_CONF201_octanol
Cl	3.752816	2.750023	-0.373893
S	1.313234	0.855375	1.365229
O	1.168497	-0.047400	2.493363
O	1.453097	2.274483	1.577891
O	0.519543	1.855151	-1.299782
O	-6.005980	0.018906	-1.527794
O	-3.545140	-1.509294	2.098511
N	2.909795	-0.978756	0.088599
N	4.415016	0.281184	-0.982469
N	-0.038121	0.526548	0.454822
N	-1.565763	0.987002	-1.232429
N	-3.778905	0.493767	-1.387434
N	-2.532717	-0.287398	0.455432
C	2.629913	0.343379	0.382965
C	4.007860	-0.962057	-0.741701
C	3.582531	1.064957	-0.315180
C	2.306378	-2.139856	0.467787
C	4.537669	-2.174769	-1.204631
C	2.808464	-3.318296	0.017019
C	3.939826	-3.341891	-0.825812
C	-0.300761	1.175958	-0.725717
C	-2.668010	0.365324	-0.687091
C	-4.860276	-0.080802	-0.880747
C	-3.626122	-0.856006	0.954604
C	-4.852916	-0.787244	0.316993
C	-6.046563	0.753183	-2.748407
C	-2.294541	-1.563847	2.778486
H	1.454442	-2.081003	1.124257
H	5.404355	-2.149375	-1.849302
H	-0.812252	0.002710	0.890331
H	2.327266	-4.235712	0.321664
H	4.331284	-4.289124	-1.169348
H	-1.735334	1.459886	-2.110562
H	-5.741701	-1.246863	0.724042
H	-5.758780	1.794554	-2.603453
H	-7.080518	0.711204	-3.080888
H	-5.406983	0.306515	-3.509838
H	-1.942240	-0.570354	3.058926
H	-1.535257	-2.076345	2.186421
H	-2.476673	-2.137568	3.683330

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	1.694666
S2	C14	1.720647
S2	N10	1.662266
S2	O3	1.452115
S2	O4	1.441754
O5	C21	1.209856
O6	C26	1.425028
O6	C23	1.319564
O7	C27	1.424549
O7	C24	1.319798
N8	C14	1.383122
N8	C15	1.376744
N8	C17	1.362369
N9	C15	1.330185
N9	C16	1.323860
N10	C21	1.372729
N10	H30	1.031190
N11	C22	1.377979
N11	C21	1.375751
N11	H33	1.011677
N12	C23	1.325226
N12	C22	1.319494
N13	C24	1.329670
N13	C22	1.322766
C14	C16	1.384038
C15	C18	1.402024
C17	C19	1.357941
C17	H28	1.077131
C18	C20	1.364952
C18	H29	1.080458
C19	C20	1.410993
C19	H31	1.079820
C20	H32	1.080975
C23	C25	1.390574
C24	C25	1.384305
C25	H34	1.080221
C26	H37	1.090116
C26	H35	1.090085
C26	H36	1.086908
C27	H38	1.090775
C27	H39	1.090737
C27	H40	1.086771

Solvation input


CPCM Dielectric	-0.04097421Eh
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	-2104.52712285	Eh
Nuclear Repulsion	2927.07592627	Eh
Electronic Energy	-5031.60304912	Eh
One Electron Energy	-8708.13517297	Eh
Two Electron Energy	3676.53212384	Eh
Potential Energy	-4202.60041806	Eh
Kinetic Energy	2098.07329521	Eh
Virial Ratio	2.00307607
Dispersion correction	-0.021412736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.90348	21.36976	-2.53372
y	-18.01949	14.21948	-3.80001
z	-1.86728	1.02094	-0.84634
μ [Debye]			11.80667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52712285	Eh
Final Single Point Energy	-2104.54853559
CPCM Dielectric	-0.04097421	Eh
Nuclear Repulsion	2927.07592627	Eh
Dispersion correction	-0.021412736	Eh

Report data

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