pyrazosulfuron_CONF65_water

Title:	pyrazosulfuron_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426419
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_CONF65_water
S	1.862630	-0.943995	-1.521721
O	2.365326	-2.203931	-2.018646
O	1.910696	0.221371	-2.374609
O	1.801244	2.573710	1.589916
O	0.688981	1.691150	-0.139860
O	0.668377	-2.783647	0.390173
O	-2.932678	1.685153	-2.166111
O	-5.524073	-0.140736	1.221653
N	3.655756	-1.331338	0.543008
N	0.275684	-1.105751	-1.085580
N	4.128392	-0.779516	1.651856
N	-1.385727	-1.849436	0.360984
N	-2.137440	-0.071057	-0.933613
N	-3.453891	-1.009196	0.786477
C	2.681979	-0.578674	-0.001706
C	2.522370	0.535149	0.811943
C	3.460829	0.340416	1.830148
C	4.209395	-2.607785	0.122777
C	1.572261	1.641458	0.682152
C	-0.096302	-1.968498	-0.084735
C	0.929684	3.719952	1.612564
C	-2.364842	-0.927510	0.045929
C	1.388701	4.621561	2.728439
C	-3.102297	0.806307	-1.193603
C	-4.405889	-0.126554	0.516379
C	-4.290033	0.831183	-0.483633
C	-1.722999	1.660392	-2.922403
C	-5.681652	-1.110525	2.255352
H	3.668415	0.969315	2.680398
H	-0.387510	-0.359954	-1.342589
H	4.714066	-2.520367	-0.834317
H	3.433588	-3.364203	0.068169
H	4.932795	-2.894128	0.877560
H	-0.098907	3.391739	1.771861
H	0.978921	4.232277	0.650317
H	0.740257	5.496432	2.764799
H	1.332479	4.125327	3.697234
H	2.409357	4.970297	2.571808
H	-5.073550	1.543911	-0.694695
H	-0.857324	1.886277	-2.300537
H	-1.581521	0.703956	-3.425817
H	-1.830429	2.439444	-3.671716
H	-6.657792	-0.916358	2.690708
H	-5.661430	-2.125939	1.861107
H	-4.919059	-1.006683	3.026306
H	-1.624150	-2.488215	1.108502

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	1.765004
S1	N10	1.653718
S1	O3	1.444924
S1	O2	1.444672
O4	C21	1.440139
O4	C19	1.321197
O5	C19	1.207624
O6	C20	1.214389
O7	C27	1.426855
O7	C24	1.321708
O8	C28	1.426133
O8	C25	1.322100
N9	C18	1.453419
N9	C15	1.345904
N9	N11	1.325683
N10	C20	1.372733
N10	H30	1.030579
N11	C17	1.315932
N12	C22	1.381258
N12	C20	1.369474
N12	H46	1.011764
N13	C24	1.329779
N13	C22	1.320881
N14	C25	1.326013
N14	C22	1.319512
C15	C16	1.388561
C16	C19	1.464060
C16	C17	1.398345
C17	H29	1.077743
C18	H31	1.085525
C18	H32	1.084909
C18	H33	1.083973
C21	C23	1.506244
C21	H34	1.091375
C21	H35	1.091247
C23	H37	1.089942
C23	H38	1.089903
C23	H36	1.089588
C24	C26	1.383977
C25	C26	1.389499
C26	H39	1.080013
C27	H41	1.090051
C27	H40	1.089557
C27	H42	1.086247
C28	H44	1.089451
C28	H45	1.089358
C28	H43	1.086317

Solvation input


CPCM Dielectric	-0.04287865Eh
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	-1797.80162653	Eh
Nuclear Repulsion	3083.71886586	Eh
Electronic Energy	-4881.52049239	Eh
One Electron Energy	-8596.78496381	Eh
Two Electron Energy	3715.26447142	Eh
Potential Energy	-3589.15466602	Eh
Kinetic Energy	1791.35303949	Eh
Virial Ratio	2.00359984
Dispersion correction	-0.025307632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86347	3.85114	-2.01234
y	13.35892	-12.04226	1.31667
z	10.93208	-9.00390	1.92817
μ [Debye]			7.83474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80162653	Eh
Final Single Point Energy	-1797.82693416
CPCM Dielectric	-0.04287865	Eh
Nuclear Repulsion	3083.71886586	Eh
Dispersion correction	-0.025307632	Eh

Report data

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