pyrazosulfuron_CONF28_gas

Title:	pyrazosulfuron_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426626
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_CONF28_gas
S	1.823783	-0.832557	-1.449817
O	2.315304	-2.059289	-2.021974
O	1.829437	0.391745	-2.208896
O	2.034275	2.596235	1.757258
O	0.693959	1.718961	0.192254
O	0.626653	-2.802400	0.410894
O	-2.992185	1.808083	-1.877842
O	-5.711175	-0.504122	1.090793
N	3.632364	-1.378728	0.564746
N	0.249106	-1.026682	-0.962185
N	4.173949	-0.889918	1.670698
N	-1.444397	-1.910088	0.360273
N	-2.197410	-0.035800	-0.791027
N	-3.575053	-1.212806	0.721196
C	2.682960	-0.562295	0.072532
C	2.608026	0.530137	0.924816
C	3.575451	0.257334	1.900861
C	4.085538	-2.678209	0.101233
C	1.674894	1.657520	0.887308
C	-0.121645	-1.972122	-0.043406
C	1.204751	3.755771	1.870405
C	-2.441989	-1.004794	0.073653
C	1.496028	4.775759	0.790445
C	-3.185860	0.820721	-1.027545
C	-4.553061	-0.354520	0.472081
C	-4.422841	0.710113	-0.411425
C	-1.721064	1.937379	-2.506149
C	-5.854753	-1.576701	2.007818
H	3.842503	0.850705	2.760006
H	-0.414551	-0.272791	-1.172886
H	4.577237	-2.599956	-0.863913
H	3.248111	-3.364383	0.026753
H	4.792085	-3.031414	0.844174
H	1.436083	4.162101	2.854388
H	0.151717	3.468927	1.862172
H	1.238240	4.401601	-0.198635
H	0.904717	5.673790	0.972165
H	2.547059	5.063121	0.791164
H	-5.226849	1.403624	-0.603483
H	-1.476871	1.061077	-3.108191
H	-1.806595	2.801778	-3.158803
H	-0.925475	2.107416	-1.781416
H	-6.869602	-1.502045	2.389239
H	-5.718036	-2.544473	1.524687
H	-5.148920	-1.499006	2.835346
H	-1.697569	-2.614216	1.036982

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	1.768834
S1	N10	1.659843
S1	O3	1.440537
S1	O2	1.440079
O4	C21	1.430187
O4	C19	1.329343
O5	C19	1.203789
O6	C20	1.206524
O7	C27	1.423810
O7	C24	1.317345
O8	C28	1.418441
O8	C25	1.321519
N9	C18	1.452192
N9	C15	1.345439
N9	N11	1.324907
N10	C20	1.369477
N10	H30	1.026249
N11	C17	1.314291
N12	C20	1.384369
N12	C22	1.377279
N12	H46	1.008874
N13	C24	1.329136
N13	C22	1.321529
N14	C25	1.324844
N14	C22	1.321520
C15	C16	1.387592
C16	C19	1.463945
C16	C17	1.401070
C17	H29	1.077746
C18	H31	1.086001
C18	H32	1.085203
C18	H33	1.084400
C21	C23	1.513781
C21	H35	1.091434
C21	H34	1.089422
C23	H37	1.090473
C23	H38	1.089607
C23	H36	1.088452
C24	C26	1.386348
C25	C26	1.389598
C26	H39	1.079015
C27	H40	1.090867
C27	H42	1.089547
C27	H41	1.086489
C28	H45	1.090431
C28	H44	1.090270
C28	H43	1.086726

Total SCF energy

	Value	Units
Total Energy	-1797.78150947	Eh
Nuclear Repulsion	3083.10436293	Eh
Electronic Energy	-4880.88587240	Eh
One Electron Energy	-8594.73819939	Eh
Two Electron Energy	3713.85232699	Eh
Potential Energy	-3589.20837692	Eh
Kinetic Energy	1791.42686745	Eh
Virial Ratio	2.00354725
Dispersion correction	-0.025576781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57725	4.20176	-1.37548
y	13.11865	-12.25306	0.86559
z	6.53116	-5.37880	1.15236
μ [Debye]			5.06395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78150947	Eh
Final Single Point Energy	-1797.80708625
Nuclear Repulsion	3083.10436293	Eh
Dispersion correction	-0.025576781	Eh

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