imazosulfuron_CONF185_water

Title:	imazosulfuron_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427201
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_CONF185_water
Cl	0.617823	0.933484	-2.353494
S	1.454175	1.490464	0.902012
O	2.171839	1.481247	2.158032
O	1.103362	2.751146	0.283806
O	0.894685	-1.258059	1.719280
O	-3.729827	2.306262	-0.551339
O	-5.606457	-1.919650	-0.149325
N	3.409715	-0.292745	-0.014917
N	2.765432	-0.599139	-2.143086
N	-0.007430	0.717962	1.067381
N	-1.298424	-1.210033	1.171606
N	-2.502593	0.580581	0.309344
N	-3.447682	-1.571116	0.518405
C	2.305236	0.507866	-0.236521
C	3.653079	-0.940351	-1.207128
C	1.959043	0.263742	-1.551052
C	4.174446	-0.508381	1.092289
C	4.728846	-1.832322	-1.299338
C	5.217066	-1.374555	1.010799
C	5.503928	-2.046266	-0.195750
C	-0.071858	-0.621663	1.350409
C	-2.466246	-0.698311	0.641664
C	-3.644075	1.035072	-0.199065
C	-4.579602	-1.102910	0.009898
C	-4.749341	0.222204	-0.374147
C	-2.586483	3.144606	-0.397342
C	-5.462442	-3.294351	0.202397
H	3.924483	0.028105	1.990699
H	4.912107	-2.330040	-2.240649
H	-0.855447	1.160237	0.679692
H	5.820837	-1.538118	1.890915
H	6.338260	-2.731459	-0.242159
H	-1.325361	-2.195349	1.399743
H	-5.677044	0.590331	-0.786809
H	-2.893913	4.127788	-0.741372
H	-1.752251	2.803942	-1.011774
H	-2.275712	3.217243	0.644837
H	-6.418232	-3.756235	-0.028271
H	-5.251394	-3.419420	1.263729
H	-4.681099	-3.779198	-0.381700

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	1.700394
S2	C14	1.728022
S2	N10	1.661444
S2	O4	1.447262
S2	O3	1.446621
O5	C21	1.214607
O6	C26	1.426104
O6	C23	1.321883
O7	C27	1.426272
O7	C24	1.321684
N8	C14	1.382013
N8	C15	1.378400
N8	C17	1.362798
N9	C15	1.334301
N9	C16	1.321110
N10	C21	1.370712
N10	H30	1.032009
N11	C22	1.380763
N11	C21	1.372084
N11	H33	1.011741
N12	C23	1.329670
N12	C22	1.321863
N13	C24	1.326288
N13	C22	1.319166
C14	C16	1.381100
C15	C18	1.400496
C17	C19	1.357923
C17	H28	1.075844
C18	C20	1.365442
C18	H29	1.080451
C19	C20	1.410406
C19	H31	1.079767
C20	H32	1.080626
C23	C25	1.383120
C24	C25	1.390046
C25	H34	1.080019
C26	H36	1.090652
C26	H37	1.089950
C26	H35	1.086056
C27	H40	1.089377
C27	H39	1.089316
C27	H38	1.086314

Solvation input


CPCM Dielectric	-0.04052688Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52420514	Eh
Nuclear Repulsion	2977.12203890	Eh
Electronic Energy	-5081.64624403	Eh
One Electron Energy	-8808.69852154	Eh
Two Electron Energy	3727.05227751	Eh
Potential Energy	-4202.58405196	Eh
Kinetic Energy	2098.05984682	Eh
Virial Ratio	2.00308111
Dispersion correction	-0.022659707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68258	9.97496	-0.70762
y	-8.76962	6.75870	-2.01091
z	5.41740	-5.30414	0.11326
μ [Debye]			5.42620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52420514	Eh
Final Single Point Energy	-2104.54686484
CPCM Dielectric	-0.04052688	Eh
Nuclear Repulsion	2977.1220389	Eh
Dispersion correction	-0.022659707	Eh

Report data

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