pyrazosulfuron_CONF71_water

Title:	pyrazosulfuron_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426412
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_CONF71_water
S	1.892719	-0.639092	-1.369309
O	2.311523	-1.772134	-2.161887
O	1.967209	0.689573	-1.934319
O	0.949451	1.606709	0.673024
O	2.431046	2.375676	2.165369
O	0.663589	-2.722300	0.274165
O	-2.931451	1.946691	-1.895357
O	-5.648033	-0.344201	1.088498
N	3.701944	-1.595861	0.476084
N	0.313495	-0.826131	-0.916666
N	4.304215	-1.303867	1.618850
N	-1.390518	-1.786660	0.332220
N	-2.133220	0.105807	-0.796125
N	-3.514478	-1.072608	0.711457
C	2.788962	-0.659716	0.149037
C	2.817208	0.303644	1.148912
C	3.790280	-0.166363	2.034617
C	4.079387	-2.825483	-0.200780
C	2.061392	1.539301	1.373656
C	-0.087438	-1.839074	-0.087888
C	0.147555	2.799032	0.769297
C	-2.384221	-0.867498	0.063205
C	0.691412	3.915446	-0.089514
C	-3.124265	0.960277	-1.035194
C	-4.488683	-0.206033	0.470290
C	-4.356301	0.856714	-0.415996
C	-1.715678	1.996040	-2.636567
C	-5.819195	-1.416519	2.013370
H	4.117386	0.280984	2.959152
H	-0.365729	-0.082129	-1.132096
H	4.763994	-3.344014	0.460610
H	4.584991	-2.617797	-1.138692
H	3.211225	-3.451552	-0.374509
H	0.051996	3.103847	1.811442
H	-0.838900	2.490117	0.429422
H	1.640896	4.297724	0.282446
H	0.831283	3.596989	-1.122626
H	-0.022207	4.739370	-0.088699
H	-5.160646	1.550338	-0.611223
H	-0.849113	2.158202	-1.994276
H	-1.566694	1.093181	-3.228599
H	-1.811619	2.846833	-3.304553
H	-5.124205	-1.341431	2.848867
H	-6.835603	-1.321577	2.384608
H	-5.703055	-2.386839	1.532204
H	-1.650975	-2.525322	0.972593

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	1.763250
S1	N10	1.653426
S1	O3	1.445730
S1	O2	1.444770
O4	C21	1.440118
O4	C19	1.315995
O5	C19	1.209536
O6	C20	1.214583
O7	C27	1.424757
O7	C24	1.322902
O8	C28	1.426377
O8	C25	1.321122
N9	C18	1.453471
N9	C15	1.347911
N9	N11	1.324351
N10	C20	1.368822
N10	H30	1.030191
N11	C17	1.315639
N12	C22	1.380099
N12	C20	1.370130
N12	H46	1.011700
N13	C24	1.330204
N13	C22	1.322411
N14	C25	1.325967
N14	C22	1.319008
C15	C16	1.388744
C16	C19	1.465816
C16	C17	1.397229
C17	H29	1.077907
C18	H32	1.085563
C18	H33	1.084366
C18	H31	1.083973
C21	C23	1.509873
C21	H34	1.090005
C21	H35	1.088135
C23	H37	1.090091
C23	H38	1.090002
C23	H36	1.089041
C24	C26	1.382767
C25	C26	1.390129
C26	H39	1.079907
C27	H40	1.090765
C27	H41	1.089886
C27	H42	1.085937
C28	H43	1.089360
C28	H45	1.089280
C28	H44	1.086240

Solvation input


CPCM Dielectric	-0.04469164Eh
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	-1797.79842193	Eh
Nuclear Repulsion	3124.63885466	Eh
Electronic Energy	-4922.43727660	Eh
One Electron Energy	-8677.06525209	Eh
Two Electron Energy	3754.62797550	Eh
Potential Energy	-3589.16126426	Eh
Kinetic Energy	1791.36284232	Eh
Virial Ratio	2.00359256
Dispersion correction	-0.028004627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96989	6.56165	-3.40825
y	9.39066	-9.20678	0.18388
z	1.04062	-0.90010	0.14052
μ [Debye]			8.68303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79842193	Eh
Final Single Point Energy	-1797.82642656
CPCM Dielectric	-0.04469164	Eh
Nuclear Repulsion	3124.63885466	Eh
Dispersion correction	-0.028004627	Eh

Report data

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