imazosulfuron_CONF184_water

Title:	imazosulfuron_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427202
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_CONF184_water
Cl	0.734052	1.244984	-2.304296
S	1.449460	1.426432	1.030991
O	2.148825	1.309424	2.291205
O	1.099967	2.733730	0.520499
O	0.886685	-1.377223	1.631367
O	-5.597148	-1.915785	-0.332323
O	-3.708924	2.321800	-0.471447
N	3.421199	-0.269936	-0.009845
N	2.873015	-0.306587	-2.185677
N	-0.011963	0.637188	1.108924
N	-1.302174	-1.292835	1.073791
N	-3.446098	-1.610550	0.380867
N	-2.495107	0.547224	0.304811
C	2.325334	0.555072	-0.178853
C	3.719400	-0.764165	-1.261893
C	2.037459	0.477415	-1.527571
C	4.131313	-0.632158	1.095646
C	4.800242	-1.641034	-1.417113
C	5.176822	-1.486937	0.952485
C	5.522842	-1.997838	-0.315379
C	-0.076901	-0.717576	1.297294
C	-2.464161	-0.748657	0.563807
C	-4.570974	-1.111675	-0.113995
C	-3.629289	1.032255	-0.191445
C	-4.733218	0.232922	-0.427001
C	-5.463733	-3.306384	-0.047067
C	-2.569900	3.149429	-0.245789
H	3.835853	-0.219301	2.043713
H	5.027565	-2.015457	-2.404477
H	-0.854014	1.106093	0.740858
H	5.735805	-1.769149	1.831816
H	6.359024	-2.675796	-0.409444
H	-1.331704	-2.290516	1.238525
H	-5.655001	0.625402	-0.830233
H	-6.415851	-3.752944	-0.319411
H	-5.274860	-3.484600	1.010871
H	-4.671864	-3.764983	-0.638137
H	-1.722600	2.844868	-0.861052
H	-2.280944	3.161718	0.805143
H	-2.870841	4.150864	-0.539356

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	1.700392
S2	C14	1.729204
S2	N10	1.662750
S2	O4	1.446297
S2	O3	1.446009
O5	C21	1.214593
O6	C26	1.425811
O6	C23	1.321852
O7	C27	1.425927
O7	C24	1.321994
N8	C14	1.382072
N8	C15	1.378699
N8	C17	1.362930
N9	C15	1.333837
N9	C16	1.321331
N10	C21	1.369338
N10	H30	1.031695
N11	C22	1.380734
N11	C21	1.371922
N11	H33	1.011621
N12	C23	1.326315
N12	C22	1.319290
N13	C24	1.329622
N13	C22	1.321871
C14	C16	1.381283
C15	C18	1.400433
C17	C19	1.358025
C17	H28	1.075443
C18	C20	1.365019
C18	H29	1.080165
C19	C20	1.410046
C19	H31	1.079504
C20	H32	1.080590
C23	C25	1.390049
C24	C25	1.383141
C25	H34	1.079963
C26	H37	1.089373
C26	H36	1.089342
C26	H35	1.086331
C27	H38	1.090515
C27	H39	1.090002
C27	H40	1.086103

Solvation input


CPCM Dielectric	-0.04092981Eh
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	-2104.52498570	Eh
Nuclear Repulsion	2972.09104307	Eh
Electronic Energy	-5076.61602877	Eh
One Electron Energy	-8798.59249120	Eh
Two Electron Energy	3721.97646243	Eh
Potential Energy	-4202.58785659	Eh
Kinetic Energy	2098.06287088	Eh
Virial Ratio	2.00308004
Dispersion correction	-0.022533610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.04281	10.28226	-0.76056
y	-9.66418	7.57944	-2.08475
z	4.71612	-4.75923	-0.04311
μ [Debye]			5.64169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.5249857	Eh
Final Single Point Energy	-2104.54751931
CPCM Dielectric	-0.04092981	Eh
Nuclear Repulsion	2972.09104307	Eh
Dispersion correction	-0.022533610	Eh

Report data

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