halosulfuron_CONF1_water

Title:	halosulfuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426665
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF1_water
Cl	4.238038	2.349855	-1.435019
S	1.339139	-1.631171	1.135426
O	1.287320	-1.013924	2.440474
O	1.719693	-3.018969	1.016536
O	2.121397	2.902900	0.598972
O	0.499211	1.429295	1.036739
O	0.402346	-2.207145	-1.564959
O	-3.482244	0.635675	2.461024
O	-5.797428	0.571374	-1.559994
N	3.408008	-1.195186	-0.638988
N	-0.158281	-1.402688	0.479955
N	4.119056	-0.244624	-1.224762
N	-1.650051	-1.305882	-1.297604
N	-2.545792	-0.331566	0.612122
N	-3.722071	-0.380527	-1.433449
C	2.418493	-0.677764	0.107539
C	2.495830	0.706069	0.007760
C	3.589716	0.894331	-0.846784
C	3.792142	-2.577193	-0.888805
C	1.594714	1.697021	0.606929
C	-0.414538	-1.677272	-0.838949
C	-2.681781	-0.641033	-0.664753
C	-3.561787	0.309138	1.182868
C	-4.723868	0.264692	-0.852009
C	1.316644	3.974960	1.097635
C	-4.707618	0.646154	0.484345
C	-2.304585	0.295364	3.191705
C	-5.851087	0.204572	-2.937274
H	-0.847960	-0.836814	0.996213
H	4.210412	-3.029665	0.004966
H	2.944561	-3.152722	-1.241678
H	4.550934	-2.550864	-1.662126
H	-1.809250	-1.518399	-2.273754
H	0.396059	4.078759	0.524618
H	1.077862	3.833222	2.150812
H	1.916265	4.872218	0.981979
H	-5.531487	1.170491	0.945239
H	-2.481299	0.637204	4.207448
H	-1.426742	0.804762	2.795483
H	-2.136120	-0.781394	3.206693
H	-6.807451	0.571335	-3.299097
H	-5.809291	-0.876116	-3.068007
H	-5.049770	0.669416	-3.510430

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	C18	1.698497
S2	C16	1.769334
S2	N11	1.650489
S2	O3	1.444586
S2	O4	1.443932
O5	C25	1.430246
O5	C20	1.315904
O6	C20	1.206872
O7	C21	1.214560
O8	C27	1.427090
O8	C23	1.321604
O9	C28	1.426297
O9	C24	1.322054
N10	C19	1.455991
N10	C16	1.343193
N10	N12	1.323740
N11	C21	1.371339
N11	H29	1.030724
N12	C18	1.311597
N13	C22	1.380939
N13	C21	1.369229
N13	H33	1.011621
N14	C23	1.329849
N14	C22	1.320861
N15	C24	1.325887
N15	C22	1.319455
C16	C17	1.389579
C17	C20	1.467310
C17	C18	1.400812
C19	H30	1.085591
C19	H32	1.083736
C19	H31	1.083580
C23	C26	1.383634
C24	C26	1.389827
C25	H34	1.089311
C25	H35	1.089169
C25	H36	1.085354
C26	H37	1.079867
C27	H40	1.089960
C27	H39	1.089535
C27	H38	1.086193
C28	H42	1.089369
C28	H43	1.089356
C28	H41	1.086307

Solvation input


CPCM Dielectric	-0.03992583Eh
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	-2218.08360769	Eh
Nuclear Repulsion	3249.70707231	Eh
Electronic Energy	-5467.79067999	Eh
One Electron Energy	-9510.65931469	Eh
Two Electron Energy	4042.86863470	Eh
Potential Energy	-4429.31140030	Eh
Kinetic Energy	2211.22779261	Eh
Virial Ratio	2.00310046
Dispersion correction	-0.024811409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.77913	19.78345	-1.99568
y	0.60409	0.86189	1.46598
z	2.53627	-3.26929	-0.73302
μ [Debye]			6.56412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08360769	Eh
Final Single Point Energy	-2218.1084191
CPCM Dielectric	-0.03992583	Eh
Nuclear Repulsion	3249.70707231	Eh
Dispersion correction	-0.024811409	Eh

Report data

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