pyrazosulfuron_CONF72_water

Title:	pyrazosulfuron_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426411
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_CONF72_water
S	1.919099	-0.957185	-1.561923
O	2.475348	-2.192220	-2.063092
O	1.981458	0.230333	-2.382969
O	1.568877	2.472337	1.625740
O	0.571541	1.579815	-0.166319
O	0.684154	-2.882949	0.236050
O	-2.818364	1.751477	-2.156337
O	-5.290626	0.069202	1.390995
N	3.622434	-1.337982	0.579580
N	0.316642	-1.169997	-1.207158
N	4.018510	-0.801616	1.725350
N	-1.354809	-1.916561	0.227118
N	-2.077678	-0.087215	-1.011804
N	-3.325650	-0.940087	0.800950
C	2.650115	-0.605521	0.006398
C	2.408837	0.478986	0.839890
C	3.302580	0.289161	1.898424
C	4.237687	-2.584540	0.155150
C	1.420390	1.549253	0.691742
C	-0.067949	-2.047412	-0.222667
C	0.642488	3.575423	1.626409
C	-2.289758	-0.928279	-0.016230
C	1.022790	4.494776	2.757098
C	-2.983386	0.870675	-1.184962
C	-4.227332	0.012669	0.607253
C	-4.109081	0.976562	-0.386395
C	-1.674643	1.649799	-3.003207
C	-5.438768	-0.895985	2.430515
H	3.443545	0.900399	2.774793
H	-0.343379	-0.415279	-1.448056
H	4.938836	-2.864400	0.932939
H	4.777858	-2.458029	-0.777788
H	3.491360	-3.365152	0.051389
H	-0.372558	3.195209	1.754042
H	0.693449	4.094240	0.667823
H	0.966431	3.993265	3.723067
H	2.027175	4.898018	2.629047
H	0.327867	5.333814	2.777036
H	-4.847286	1.751599	-0.530521
H	-1.640716	0.692799	-3.523462
H	-1.780681	2.445757	-3.734719
H	-0.750045	1.802839	-2.447913
H	-5.521045	-1.906874	2.032905
H	-4.614336	-0.853150	3.141227
H	-6.362594	-0.636707	2.939735
H	-1.594545	-2.554611	0.974839

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	1.765696
S1	N10	1.654997
S1	O3	1.445062
S1	O2	1.444263
O4	C21	1.440485
O4	C19	1.321546
O5	C19	1.207372
O6	C20	1.214167
O7	C27	1.426753
O7	C24	1.321595
O8	C28	1.426231
O8	C25	1.322135
N9	C18	1.453473
N9	C15	1.345526
N9	N11	1.325652
N10	C20	1.373677
N10	H30	1.031144
N11	C17	1.316171
N12	C22	1.382045
N12	C20	1.369466
N12	H46	1.011765
N13	C24	1.329603
N13	C22	1.320430
N14	C25	1.326006
N14	C22	1.319468
C15	C16	1.388913
C16	C19	1.464393
C16	C17	1.398322
C17	H29	1.077732
C18	H32	1.085432
C18	H33	1.084954
C18	H31	1.083922
C21	C23	1.506087
C21	H34	1.091408
C21	H35	1.091171
C23	H37	1.089858
C23	H36	1.089856
C23	H38	1.089633
C24	C26	1.384236
C25	C26	1.389392
C26	H39	1.080001
C27	H40	1.089801
C27	H42	1.089337
C27	H41	1.086233
C28	H43	1.089385
C28	H44	1.089328
C28	H45	1.086271

Solvation input


CPCM Dielectric	-0.04230529Eh
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	-1797.80051856	Eh
Nuclear Repulsion	3104.83164754	Eh
Electronic Energy	-4902.63216609	Eh
One Electron Energy	-8638.93073375	Eh
Two Electron Energy	3736.29856765	Eh
Potential Energy	-3589.16025213	Eh
Kinetic Energy	1791.35973358	Eh
Virial Ratio	2.00359547
Dispersion correction	-0.025795601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.63724	4.55260	-2.08464
y	13.42157	-12.05897	1.36260
z	11.37123	-9.39148	1.97976
μ [Debye]			8.08669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80051856	Eh
Final Single Point Energy	-1797.82631416
CPCM Dielectric	-0.04230529	Eh
Nuclear Repulsion	3104.83164754	Eh
Dispersion correction	-0.025795601	Eh

Report data

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