pyrazosulfuron_CONF26_water

Title:	pyrazosulfuron_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426450
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_CONF26_water
S	1.835938	-0.921414	1.554868
O	1.852983	0.300371	2.327687
O	2.364954	-2.134874	2.134219
O	1.812757	2.502572	-1.630998
O	0.548007	1.536748	-0.053263
O	0.676836	-2.901284	-0.247103
O	-2.892818	1.794290	1.895554
O	-5.348077	-0.094110	-1.560047
N	3.644457	-1.390190	-0.479679
N	0.253943	-1.149109	1.132303
N	4.134198	-0.871528	-1.596819
N	-1.367431	-1.946555	-0.327558
N	-2.122118	-0.076358	0.827171
N	-3.358791	-1.035050	-0.939267
C	2.655619	-0.626764	0.021455
C	2.503100	0.458481	-0.830844
C	3.463844	0.238783	-1.822690
C	4.202307	-2.645343	-0.001761
C	1.517035	1.540938	-0.771655
C	-0.092982	-2.056109	0.162436
C	0.910197	3.621025	-1.739254
C	-2.320437	-0.966226	-0.128066
C	1.095994	4.622528	-0.624451
C	-3.046731	0.868758	0.964512
C	-4.279279	-0.093760	-0.781570
C	-4.178454	0.914620	0.169343
C	-1.726474	1.766948	2.717898
C	-5.481132	-1.105543	-2.557040
H	3.679834	0.838634	-2.691540
H	-0.414866	-0.386176	1.319758
H	4.735591	-2.505176	0.933505
H	4.900909	-2.981784	-0.759199
H	3.423526	-3.390406	0.119797
H	-0.119172	3.263549	-1.787899
H	1.154985	4.068652	-2.700239
H	2.129679	4.963011	-0.563330
H	0.472676	5.492830	-0.831316
H	0.799803	4.225856	0.345106
H	-4.931431	1.680526	0.280988
H	-0.822991	1.933663	2.132704
H	-1.846405	2.584378	3.422930
H	-1.644594	0.832307	3.272332
H	-4.660684	-1.077072	-3.273027
H	-5.542223	-2.099914	-2.116248
H	-6.411955	-0.886098	-3.072202
H	-1.588711	-2.617975	-1.051412

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	1.763534
S1	N10	1.653213
S1	O2	1.445786
S1	O3	1.444988
O4	C21	1.441274
O4	C19	1.323126
O5	C19	1.206284
O6	C20	1.214357
O7	C27	1.427360
O7	C24	1.321793
O8	C28	1.426427
O8	C25	1.322254
N9	C18	1.454308
N9	C15	1.346015
N9	N11	1.325465
N10	C20	1.372461
N10	H30	1.031752
N11	C17	1.316504
N12	C22	1.381688
N12	C20	1.369787
N12	H46	1.011798
N13	C24	1.329292
N13	C22	1.320482
N14	C25	1.325969
N14	C22	1.319456
C15	C16	1.388320
C16	C19	1.465449
C16	C17	1.398233
C17	H29	1.077670
C18	H31	1.085708
C18	H33	1.084617
C18	H32	1.083951
C21	C23	1.510071
C21	H34	1.090759
C21	H35	1.088018
C23	H37	1.090295
C23	H36	1.090032
C23	H38	1.088632
C24	C26	1.383905
C25	C26	1.389688
C26	H39	1.079838
C27	H42	1.089796
C27	H40	1.089278
C27	H41	1.086115
C28	H44	1.089405
C28	H43	1.089304
C28	H45	1.086269

Solvation input


CPCM Dielectric	-0.04096160Eh
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	-1797.79953633	Eh
Nuclear Repulsion	3111.78436169	Eh
Electronic Energy	-4909.58389803	Eh
One Electron Energy	-8652.92616133	Eh
Two Electron Energy	3743.34226330	Eh
Potential Energy	-3589.16109659	Eh
Kinetic Energy	1791.36156026	Eh
Virial Ratio	2.00359390
Dispersion correction	-0.026243074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15189	4.19313	-1.95876
y	13.55492	-12.19395	1.36098
z	-6.86323	4.92834	-1.93489
μ [Debye]			7.80659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79953633	Eh
Final Single Point Energy	-1797.82577941
CPCM Dielectric	-0.0409616	Eh
Nuclear Repulsion	3111.78436169	Eh
Dispersion correction	-0.026243074	Eh

Report data

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