pyrazosulfuron_CONF12_water

Title:	pyrazosulfuron_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426465
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_CONF12_water
S	1.659852	-0.655646	1.580397
O	1.649706	0.673718	2.147183
O	2.029764	-1.787027	2.398881
O	2.645078	2.581936	-1.483460
O	0.822825	1.654684	-0.563264
O	0.550702	-2.901209	0.064479
O	-3.098608	2.106308	1.141050
O	-5.773504	-0.819671	-1.267331
N	3.650699	-1.532412	-0.134900
N	0.132700	-0.870922	0.986010
N	4.360691	-1.157102	-1.187351
N	-1.501985	-2.006358	-0.211279
N	-2.272841	0.074155	0.485838
N	-3.633618	-1.421931	-0.732662
C	2.700831	-0.624820	0.161746
C	2.819744	0.407042	-0.755681
C	3.882041	0.009373	-1.570772
C	3.995547	-2.782154	0.520702
C	1.979560	1.600404	-0.902721
C	-0.219559	-1.985042	0.270254
C	1.956559	3.823335	-1.730402
C	-2.509496	-1.065216	-0.140481
C	1.855507	4.676347	-0.488142
C	-3.272302	0.951849	0.521831
C	-4.617619	-0.534616	-0.692114
C	-4.499300	0.700293	-0.066725
C	-1.842236	2.383623	1.757927
C	-5.936782	-2.083036	-1.908083
H	4.294473	0.515782	-2.428083
H	-0.521384	-0.076163	0.996993
H	4.706949	-3.286741	-0.123471
H	3.119476	-3.409105	0.642336
H	4.460194	-2.599163	1.485477
H	0.974899	3.625558	-2.162341
H	2.562398	4.318631	-2.485922
H	2.837168	4.862292	-0.052281
H	1.426276	5.640446	-0.761648
H	1.214300	4.232362	0.272120
H	-5.310159	1.413086	-0.037902
H	-1.602857	1.654134	2.531954
H	-1.037506	2.425209	1.024804
H	-1.951751	3.361673	2.217922
H	-6.951972	-2.085283	-2.294670
H	-5.239134	-2.208829	-2.735304
H	-5.818892	-2.908542	-1.207080
H	-1.736529	-2.848638	-0.719728

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	1.759874
S1	N10	1.652826
S1	O2	1.445184
S1	O3	1.444567
O4	C21	1.440871
O4	C19	1.320446
O5	C19	1.206737
O6	C20	1.214499
O7	C27	1.426854
O7	C24	1.321506
O8	C28	1.425943
O8	C25	1.322196
N9	C18	1.452787
N9	C15	1.346838
N9	N11	1.323858
N10	C20	1.370276
N10	H30	1.029363
N11	C17	1.317870
N12	C22	1.380521
N12	C20	1.370016
N12	H46	1.011418
N13	C24	1.330626
N13	C22	1.321532
N14	C25	1.325606
N14	C22	1.319687
C15	C16	1.385840
C16	C19	1.466848
C16	C17	1.396778
C17	H29	1.077744
C18	H33	1.086358
C18	H31	1.084278
C18	H32	1.084141
C21	C23	1.510315
C21	H34	1.090570
C21	H35	1.087736
C23	H37	1.090198
C23	H36	1.090050
C23	H38	1.089159
C24	C26	1.383908
C25	C26	1.389284
C26	H39	1.079999
C27	H40	1.090218
C27	H41	1.089399
C27	H42	1.086357
C28	H44	1.089418
C28	H45	1.089387
C28	H43	1.086308

Solvation input


CPCM Dielectric	-0.04103146Eh
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	-1797.80066276	Eh
Nuclear Repulsion	3069.25460380	Eh
Electronic Energy	-4867.05526656	Eh
One Electron Energy	-8567.95907886	Eh
Two Electron Energy	3700.90381230	Eh
Potential Energy	-3589.15675753	Eh
Kinetic Energy	1791.35609477	Eh
Virial Ratio	2.00359759
Dispersion correction	-0.025490789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.17194	2.59027	-1.58167
y	12.47339	-11.37218	1.10121
z	-5.99566	4.22146	-1.77420
μ [Debye]			6.65840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80066276	Eh
Final Single Point Energy	-1797.82615355
CPCM Dielectric	-0.04103146	Eh
Nuclear Repulsion	3069.2546038	Eh
Dispersion correction	-0.025490789	Eh

Report data

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