pyrazosulfuron_CONF97_water

Title:	pyrazosulfuron_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426386
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_CONF97_water
S	1.744564	-0.409313	1.654618
O	1.798336	0.960855	2.110709
O	1.982851	-1.474895	2.600301
O	1.274167	1.726552	-0.631458
O	2.678653	1.918482	-2.362713
O	0.657605	-2.633783	0.100393
O	-3.054925	2.238521	1.445760
O	-5.596378	-0.422494	-1.382779
N	3.767375	-1.597957	0.218611
N	0.249367	-0.581478	0.972336
N	4.507442	-1.484744	-0.874636
N	-1.367062	-1.699205	-0.259207
N	-2.182862	0.301230	0.599499
N	-3.474071	-1.064659	-0.827969
C	2.845712	-0.617332	0.292074
C	3.011056	0.182498	-0.832966
C	4.068840	-0.424300	-1.516205
C	4.023874	-2.727117	1.097770
C	2.312448	1.361295	-1.352867
C	-0.103307	-1.703196	0.271857
C	0.494137	2.852068	-1.076778
C	-2.380354	-0.768826	-0.152589
C	-0.520720	2.457984	-2.122796
C	-3.193045	1.162473	0.689822
C	-4.468340	-0.192071	-0.735244
C	-4.389785	0.970219	0.023805
C	-1.865304	2.398893	2.213817
C	-5.719778	-1.609010	-2.164721
H	4.514439	-0.122675	-2.450078
H	-0.446891	0.172208	1.067571
H	4.372646	-2.396943	2.071090
H	4.803817	-3.312985	0.625146
H	3.135830	-3.340679	1.206289
H	1.150539	3.645001	-1.435084
H	0.002683	3.217860	-0.177672
H	-1.183699	1.670337	-1.763444
H	-1.136456	3.325855	-2.359156
H	-0.052653	2.120665	-3.046494
H	-5.210480	1.668135	0.097977
H	-1.707970	1.564416	2.897050
H	-0.987102	2.525936	1.580150
H	-2.006723	3.307880	2.790942
H	-5.612927	-2.506066	-1.556001
H	-6.721543	-1.579252	-2.583648
H	-4.993215	-1.633680	-2.976027
H	-1.590172	-2.517474	-0.810910

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	1.764178
S1	N10	1.652502
S1	O2	1.445085
S1	O3	1.444494
O4	C21	1.439980
O4	C19	1.316006
O5	C19	1.210104
O6	C20	1.214240
O7	C27	1.425072
O7	C24	1.322270
O8	C28	1.426352
O8	C25	1.320934
N9	C18	1.453862
N9	C15	1.347770
N9	N11	1.325030
N10	C20	1.368686
N10	H30	1.030479
N11	C17	1.314733
N12	C22	1.379758
N12	C20	1.370811
N12	H46	1.011790
N13	C24	1.330552
N13	C22	1.322747
N14	C25	1.326114
N14	C22	1.319042
C15	C16	1.390245
C16	C19	1.465576
C16	C17	1.397829
C17	H29	1.077801
C18	H31	1.085361
C18	H33	1.084830
C18	H32	1.083940
C21	C23	1.509765
C21	H34	1.089949
C21	H35	1.087990
C23	H36	1.090442
C23	H37	1.090044
C23	H38	1.089077
C24	C26	1.383014
C25	C26	1.390412
C26	H39	1.079874
C27	H41	1.090373
C27	H40	1.089914
C27	H42	1.085970
C28	H45	1.089367
C28	H43	1.089342
C28	H44	1.086241

Solvation input


CPCM Dielectric	-0.04544994Eh
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	-1797.79809352	Eh
Nuclear Repulsion	3127.16231281	Eh
Electronic Energy	-4924.96040633	Eh
One Electron Energy	-8682.17741946	Eh
Two Electron Energy	3757.21701313	Eh
Potential Energy	-3589.16018439	Eh
Kinetic Energy	1791.36209087	Eh
Virial Ratio	2.00359280
Dispersion correction	-0.028143095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.39225	9.07487	-3.31738
y	6.11452	-5.84659	0.26793
z	-6.80756	6.40985	-0.39771
μ [Debye]			8.51976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79809352	Eh
Final Single Point Energy	-1797.82623662
CPCM Dielectric	-0.04544994	Eh
Nuclear Repulsion	3127.16231281	Eh
Dispersion correction	-0.028143095	Eh

Report data

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