imazosulfuron_CONF187_water

Title:	imazosulfuron_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427199
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_CONF187_water
Cl	0.641709	0.586412	-2.549112
S	1.468882	1.590449	0.604976
O	2.196209	1.769675	1.843000
O	1.112083	2.742926	-0.195389
O	0.917634	-0.983086	1.864397
O	-5.654480	-1.882311	0.383332
O	-3.755144	2.159304	-0.883637
N	3.407391	-0.324013	-0.039521
N	2.771549	-0.919516	-2.107622
N	0.008122	0.855234	0.899458
N	-1.287235	-1.014739	1.370015
N	-3.465824	-1.452256	0.885279
N	-2.508751	0.604497	0.236359
C	2.311715	0.447991	-0.378511
C	3.651111	-1.133585	-1.127560
C	1.970441	0.025144	-1.648486
C	4.163704	-0.389934	1.092274
C	4.719197	-2.038613	-1.087468
C	5.199311	-1.267165	1.138643
C	5.486877	-2.102392	0.039547
C	-0.054697	-0.415168	1.409483
C	-2.471251	-0.589505	0.802064
C	-4.613733	-1.068381	0.343400
C	-3.666789	0.975524	-0.301644
C	-4.786441	0.163613	-0.276796
C	-5.509945	-3.165939	0.988685
C	-2.600074	2.994016	-0.930062
H	3.912621	0.266789	1.906178
H	4.902297	-2.664458	-1.948471
H	-0.843446	1.233761	0.457678
H	5.796978	-1.310900	2.036514
H	6.315570	-2.793662	0.094357
H	-1.311304	-1.942320	1.772943
H	-5.727035	0.463905	-0.714298
H	-6.480445	-3.644350	0.892810
H	-5.251855	-3.087881	2.044057
H	-4.761554	-3.769861	0.476896
H	-2.253366	3.260801	0.068394
H	-2.910475	3.897535	-1.446611
H	-1.790032	2.529169	-1.493225

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	1.700493
S2	C14	1.727086
S2	N10	1.661650
S2	O4	1.447789
S2	O3	1.447007
O5	C21	1.214457
O6	C26	1.426549
O6	C23	1.321829
O7	C27	1.425863
O7	C24	1.322066
N8	C14	1.382538
N8	C15	1.377910
N8	C17	1.362833
N9	C15	1.334158
N9	C16	1.320970
N10	C21	1.370399
N10	H30	1.031320
N11	C22	1.380321
N11	C21	1.371201
N11	H33	1.011601
N12	C23	1.326155
N12	C22	1.319257
N13	C24	1.329722
N13	C22	1.321767
C14	C16	1.381341
C15	C18	1.400532
C17	C19	1.358001
C17	H28	1.075531
C18	C20	1.365124
C18	H29	1.080062
C19	C20	1.410075
C19	H31	1.079486
C20	H32	1.080551
C23	C25	1.390065
C24	C25	1.383271
C25	H34	1.079954
C26	H37	1.089375
C26	H36	1.089272
C26	H35	1.086250
C27	H40	1.090598
C27	H38	1.090089
C27	H39	1.086056

Solvation input


CPCM Dielectric	-0.04110203Eh
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	-2104.52492965	Eh
Nuclear Repulsion	2971.84014313	Eh
Electronic Energy	-5076.36507279	Eh
One Electron Energy	-8798.12654773	Eh
Two Electron Energy	3721.76147494	Eh
Potential Energy	-4202.58622355	Eh
Kinetic Energy	2098.06129389	Eh
Virial Ratio	2.00308077
Dispersion correction	-0.022522333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93086	10.19105	-0.73981
y	-7.95407	5.94249	-2.01158
z	7.35741	-6.86856	0.48885
μ [Debye]			5.58777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52492965	Eh
Final Single Point Energy	-2104.54745198
CPCM Dielectric	-0.04110203	Eh
Nuclear Repulsion	2971.84014313	Eh
Dispersion correction	-0.022522333	Eh

Report data

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