pyrazosulfuron_CONF43_water

Title:	pyrazosulfuron_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426433
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF43_water
S	1.724229	-1.104309	1.458555
O	1.719450	-0.068945	2.466250
O	2.093924	-2.451047	1.828994
O	2.409966	2.886756	-0.890292
O	0.921585	1.801762	0.388748
O	0.664507	-2.652825	-0.772953
O	-3.070101	1.569511	2.002151
O	-5.604913	-0.148130	-1.484555
N	3.713823	-1.342672	-0.441275
N	0.201914	-1.101397	0.817366
N	4.371780	-0.666520	-1.372087
N	-1.386450	-1.713871	-0.763994
N	-2.202330	-0.055706	0.645402
N	-3.490564	-0.939021	-1.124794
C	2.748935	-0.590335	0.119681
C	2.796444	0.657056	-0.488276
C	3.838177	0.536294	-1.412803
C	4.099823	-2.721532	-0.191562
C	1.934088	1.820681	-0.267138
C	-0.120290	-1.876066	-0.267417
C	1.652469	4.110726	-0.829763
C	-2.400445	-0.857778	-0.385640
C	0.505982	4.118292	-1.812489
C	-3.206680	0.752357	0.972561
C	-4.481056	-0.124425	-0.788543
C	-4.401487	0.767471	0.274027
C	-1.849415	1.557880	2.741800
C	-5.728184	-1.063115	-2.571731
H	4.206922	1.271823	-2.108906
H	-0.469150	-0.377730	1.112391
H	3.252945	-3.387173	-0.317264
H	4.519500	-2.835124	0.803229
H	4.857834	-2.968755	-0.925742
H	2.375472	4.885372	-1.076356
H	1.308114	4.285991	0.189828
H	0.028889	5.098421	-1.787256
H	0.854279	3.945266	-2.830657
H	-0.252422	3.374869	-1.570614
H	-5.216539	1.424262	0.540006
H	-1.990179	2.271381	3.548703
H	-1.646797	0.576329	3.171041
H	-1.007432	1.878006	2.129157
H	-5.653957	-2.097318	-2.237013
H	-6.717838	-0.892573	-2.985824
H	-4.980896	-0.878441	-3.342537
H	-1.593276	-2.299666	-1.562386

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.762605
S1	N10	1.651840
S1	O3	1.444854
S1	O2	1.444801
O4	C21	1.440683
O4	C19	1.323366
O5	C19	1.206527
O6	C20	1.214425
O7	C27	1.427337
O7	C24	1.321533
O8	C28	1.426305
O8	C25	1.322138
N9	C18	1.453481
N9	C15	1.345991
N9	N11	1.325330
N10	C20	1.371379
N10	H30	1.030078
N11	C17	1.316492
N12	C22	1.379939
N12	C20	1.369692
N12	H46	1.011614
N13	C24	1.329931
N13	C22	1.321218
N14	C25	1.325785
N14	C22	1.319586
C15	C16	1.388472
C16	C19	1.465122
C16	C17	1.398049
C17	H29	1.077745
C18	H32	1.085652
C18	H31	1.084473
C18	H33	1.083845
C21	C23	1.510046
C21	H35	1.090350
C21	H34	1.087942
C23	H36	1.090370
C23	H37	1.089915
C23	H38	1.089201
C24	C26	1.384103
C25	C26	1.389556
C26	H39	1.080013
C27	H41	1.090295
C27	H42	1.089379
C27	H40	1.086274
C28	H43	1.089551
C28	H45	1.089351
C28	H44	1.086265

Solvation input


CPCM Dielectric	-0.04174677Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1797.80095210	Eh
Nuclear Repulsion	3082.23676289	Eh
Electronic Energy	-4880.03771498	Eh
One Electron Energy	-8593.81442747	Eh
Two Electron Energy	3713.77671248	Eh
Potential Energy	-3589.15616784	Eh
Kinetic Energy	1791.35521574	Eh
Virial Ratio	2.00359825
Dispersion correction	-0.025417971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.46395	5.64686	-1.81709
y	12.60795	-11.07245	1.53549
z	-8.83387	7.06250	-1.77137
μ [Debye]			7.53905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.8009521	Eh
Final Single Point Energy	-1797.82637007
CPCM Dielectric	-0.04174677	Eh
Nuclear Repulsion	3082.23676289	Eh
Dispersion correction	-0.025417971	Eh

Report data

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