pyrazosulfuron_CONF69_water

Title:	pyrazosulfuron_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426415
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_CONF69_water
S	1.945595	-0.619049	-1.396456
O	2.411913	-1.720629	-2.205789
O	2.019151	0.729773	-1.913332
O	0.815624	1.479148	0.729104
O	2.265980	2.292502	2.228967
O	0.695285	-2.724925	0.194428
O	-2.931332	1.906531	-2.025714
O	-5.519881	-0.182085	1.206379
N	3.715429	-1.589854	0.482459
N	0.350389	-0.840281	-1.012992
N	4.258764	-1.325146	1.660653
N	-1.338238	-1.749144	0.296493
N	-2.102962	0.105353	-0.881646
N	-3.421635	-0.969393	0.755040
C	2.781776	-0.674118	0.155658
C	2.734957	0.247459	1.192919
C	3.688264	-0.223581	2.098940
C	4.165991	-2.774051	-0.228558
C	1.929472	1.448776	1.430846
C	-0.050044	-1.833698	-0.160132
C	-0.025156	2.644535	0.830156
C	-2.324428	-0.818619	0.038151
C	0.488971	3.785159	-0.015392
C	-3.092283	0.965574	-1.110503
C	-4.394175	-0.099264	0.520377
C	-4.292676	0.913563	-0.426007
C	-1.732928	1.933245	-2.795242
C	-5.658430	-1.198429	2.197032
H	3.959021	0.195636	3.054406
H	-0.320136	-0.090459	-1.228542
H	3.334695	-3.440569	-0.432824
H	4.871317	-3.276452	0.423459
H	4.669058	-2.508741	-1.153074
H	-0.136691	2.936364	1.874331
H	-0.997962	2.305351	0.481072
H	1.409344	4.211152	0.381270
H	0.672928	3.471489	-1.043061
H	-0.261473	4.575247	-0.037304
H	-5.094948	1.611544	-0.614159
H	-1.853255	2.751089	-3.499649
H	-0.856140	2.135182	-2.178052
H	-1.585442	1.005888	-3.348242
H	-6.651675	-1.063781	2.615662
H	-5.584084	-2.195686	1.765292
H	-4.918633	-1.091134	2.989464
H	-1.591351	-2.467244	0.962635

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	1.763885
S1	N10	1.655497
S1	O3	1.446337
S1	O2	1.444282
O4	C21	1.440573
O4	C19	1.316823
O5	C19	1.209177
O6	C20	1.214707
O7	C27	1.424450
O7	C24	1.322466
O8	C28	1.426024
O8	C25	1.320860
N9	C18	1.452885
N9	C15	1.347991
N9	N11	1.324169
N10	C20	1.369158
N10	H30	1.028736
N11	C17	1.315679
N12	C22	1.380286
N12	C20	1.369343
N12	H46	1.011671
N13	C24	1.330831
N13	C22	1.322421
N14	C25	1.325905
N14	C22	1.319290
C15	C16	1.388311
C16	C19	1.465803
C16	C17	1.396978
C17	H29	1.077946
C18	H33	1.085447
C18	H31	1.084907
C18	H32	1.083982
C21	C23	1.510067
C21	H34	1.089911
C21	H35	1.087776
C23	H37	1.090107
C23	H38	1.089902
C23	H36	1.088989
C24	C26	1.382817
C25	C26	1.389879
C26	H39	1.079916
C27	H41	1.091082
C27	H42	1.089749
C27	H40	1.086065
C28	H45	1.089385
C28	H44	1.089242
C28	H43	1.086240

Solvation input


CPCM Dielectric	-0.04463383Eh
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	-1797.79774621	Eh
Nuclear Repulsion	3138.10944010	Eh
Electronic Energy	-4935.90718631	Eh
One Electron Energy	-8703.99635880	Eh
Two Electron Energy	3768.08917248	Eh
Potential Energy	-3589.16556169	Eh
Kinetic Energy	1791.36781548	Eh
Virial Ratio	2.00358940
Dispersion correction	-0.028492599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.24987	6.88995	-3.35993
y	9.31676	-9.12851	0.18825
z	1.35405	-1.19886	0.15518
μ [Debye]			8.56274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79774621	Eh
Final Single Point Energy	-1797.82623881
CPCM Dielectric	-0.04463383	Eh
Nuclear Repulsion	3138.1094401	Eh
Dispersion correction	-0.028492599	Eh

Report data

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