pyrazosulfuron_CONF60_water

Title:	pyrazosulfuron_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426424
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_CONF60_water
S	1.779595	-0.915982	-1.455840
O	2.217887	-2.191034	-1.973226
O	1.814769	0.248385	-2.310437
O	2.192763	2.755786	1.401824
O	0.769933	1.773839	-0.020623
O	0.602510	-2.768168	0.464811
O	-3.042409	1.714150	-2.013187
O	-5.770675	-0.492359	1.022086
N	3.642802	-1.360186	0.537355
N	0.212759	-1.031488	-0.941074
N	4.218086	-0.794209	1.588529
N	-1.468082	-1.873217	0.424482
N	-2.227001	-0.057873	-0.815658
N	-3.615115	-1.192490	0.720105
C	2.691416	-0.565449	0.012949
C	2.660241	0.593542	0.776543
C	3.644461	0.380193	1.746240
C	4.092688	-2.681886	0.135779
C	1.769432	1.749572	0.656946
C	-0.165058	-1.945234	0.008248
C	1.394663	3.954511	1.430710
C	-2.476554	-0.993343	0.083584
C	2.113825	4.961549	2.291175
C	-3.229305	0.765092	-1.112552
C	-4.601769	-0.359209	0.418687
C	-4.472429	0.663736	-0.512625
C	-1.769874	1.829504	-2.647996
C	-5.939829	-1.530921	1.984508
H	3.942925	1.029339	2.553364
H	-0.450104	-0.281080	-1.182327
H	4.599347	-2.647115	-0.824304
H	3.260304	-3.375237	0.092274
H	4.793001	-3.014945	0.893212
H	0.408295	3.722493	1.836918
H	1.264847	4.331433	0.414557
H	3.092007	5.214228	1.881628
H	1.524126	5.876918	2.332665
H	2.243417	4.602047	3.312361
H	-5.284637	1.334633	-0.751576
H	-1.868148	2.649729	-3.353611
H	-0.985974	2.071349	-1.931423
H	-1.508362	0.923672	-3.195453
H	-5.802952	-2.516861	1.541427
H	-5.258025	-1.415731	2.826508
H	-6.962719	-1.437465	2.338186
H	-1.717421	-2.558829	1.125415

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	1.763982
S1	N10	1.653270
S1	O3	1.444757
S1	O2	1.444142
O4	C21	1.440396
O4	C19	1.321559
O5	C19	1.207761
O6	C20	1.214426
O7	C27	1.426757
O7	C24	1.321660
O8	C28	1.426001
O8	C25	1.322180
N9	C18	1.452774
N9	C15	1.346010
N9	N11	1.325235
N10	C20	1.370726
N10	H30	1.029904
N11	C17	1.316487
N12	C22	1.381089
N12	C20	1.369784
N12	H46	1.011702
N13	C24	1.330425
N13	C22	1.321369
N14	C25	1.326158
N14	C22	1.319523
C15	C16	1.388275
C16	C19	1.464326
C16	C17	1.398041
C17	H29	1.077924
C18	H31	1.086127
C18	H32	1.084201
C18	H33	1.084007
C21	C23	1.507222
C21	H34	1.091677
C21	H35	1.091554
C23	H38	1.090347
C23	H36	1.090145
C23	H37	1.089664
C24	C26	1.384031
C25	C26	1.389420
C26	H39	1.080223
C27	H42	1.090243
C27	H41	1.089250
C27	H40	1.086425
C28	H43	1.089557
C28	H44	1.089536
C28	H45	1.086336

Solvation input


CPCM Dielectric	-0.04242757Eh
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	-1797.80248612	Eh
Nuclear Repulsion	3059.66653877	Eh
Electronic Energy	-4857.46902489	Eh
One Electron Energy	-8548.74156047	Eh
Two Electron Energy	3691.27253558	Eh
Potential Energy	-3589.14402437	Eh
Kinetic Energy	1791.34153825	Eh
Virial Ratio	2.00360676
Dispersion correction	-0.024855382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15825	2.33472	-1.82354
y	13.80475	-12.48305	1.32170
z	9.58460	-7.80001	1.78459
μ [Debye]			7.30383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80248612	Eh
Final Single Point Energy	-1797.8273415
CPCM Dielectric	-0.04242757	Eh
Nuclear Repulsion	3059.66653877	Eh
Dispersion correction	-0.024855382	Eh

Report data

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