imazosulfuron_CONF202_octanol

Title:	imazosulfuron_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427207
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_CONF202_octanol
Cl	2.996178	0.106959	-3.562601
S	1.119512	1.485399	-0.889723
O	1.222488	2.450449	0.190522
O	0.927355	1.927969	-2.248490
O	0.044512	-0.994049	-2.084428
O	-3.042863	1.791833	2.615547
O	-5.915309	-1.529932	1.112355
N	3.072534	-0.048110	0.284519
N	4.213570	-0.876090	-1.451389
N	-0.141711	0.518431	-0.401625
N	-1.796465	-1.068530	-0.776331
N	-2.393367	0.381527	0.940449
N	-3.847853	-1.307911	0.173451
C	2.493440	0.449526	-0.868806
C	4.118409	-0.844520	-0.124858
C	3.232975	-0.106848	-1.898089
C	2.769117	0.128587	1.600858
C	4.911320	-1.485639	0.837541
C	3.526981	-0.495884	2.538906
C	4.614875	-1.309933	2.158380
C	-0.585676	-0.538477	-1.157590
C	-2.711983	-0.636713	0.158923
C	-3.310967	0.774147	1.819095
C	-4.753118	-0.907639	1.054768
C	-4.542939	0.152635	1.929809
C	-1.790539	2.459003	2.488209
C	-6.168884	-2.602386	0.208690
H	1.939348	0.768122	1.851270
H	5.734582	-2.101024	0.504212
H	-0.764859	0.862394	0.344352
H	3.282429	-0.351998	3.580822
H	5.212172	-1.793804	2.918473
H	-2.096391	-1.859014	-1.332220
H	-5.290115	0.473147	2.641123
H	-1.805283	3.256163	3.226728
H	-1.665851	2.900466	1.498442
H	-0.954685	1.793600	2.708365
H	-5.478108	-3.431739	0.362011
H	-6.114274	-2.276984	-0.830365
H	-7.180545	-2.934898	0.426276

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	1.694812
S2	C14	1.720799
S2	N10	1.662513
S2	O3	1.452190
S2	O4	1.441888
O5	C21	1.209839
O6	C26	1.424657
O6	C23	1.319811
O7	C27	1.425156
O7	C24	1.319565
N8	C14	1.383167
N8	C15	1.376849
N8	C17	1.362363
N9	C15	1.330315
N9	C16	1.323949
N10	C21	1.373187
N10	H30	1.031070
N11	C22	1.378165
N11	C21	1.375618
N11	H33	1.011846
N12	C23	1.329721
N12	C22	1.322540
N13	C24	1.325308
N13	C22	1.319439
C14	C16	1.384156
C15	C18	1.402125
C17	C19	1.358034
C17	H28	1.077139
C18	C20	1.365052
C18	H29	1.080540
C19	C20	1.411024
C19	H31	1.079860
C20	H32	1.081035
C23	C25	1.384301
C24	C25	1.390702
C25	H34	1.080263
C26	H36	1.090906
C26	H37	1.090817
C26	H35	1.086780
C27	H38	1.090186
C27	H39	1.090185
C27	H40	1.086907

Solvation input


CPCM Dielectric	-0.04092974Eh
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	-2104.52706589	Eh
Nuclear Repulsion	2925.80010444	Eh
Electronic Energy	-5030.32717034	Eh
One Electron Energy	-8705.59983256	Eh
Two Electron Energy	3675.27266222	Eh
Potential Energy	-4202.59443069	Eh
Kinetic Energy	2098.06736480	Eh
Virial Ratio	2.00307888
Dispersion correction	-0.021390782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.13651	17.52208	-1.61443
y	-4.86274	3.40579	-1.45695
z	22.42409	-18.34932	4.07477
μ [Debye]			11.73994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52706589	Eh
Final Single Point Energy	-2104.54845668
CPCM Dielectric	-0.04092974	Eh
Nuclear Repulsion	2925.80010444	Eh
Dispersion correction	-0.021390782	Eh

Report data

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