pyrazosulfuron_CONF66_gas

Title:	pyrazosulfuron_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426585
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_CONF66_gas
S	1.718548	-1.236285	1.322842
O	1.661229	-0.299357	2.415223
O	2.175978	-2.586104	1.529294
O	2.103608	2.985665	-0.716909
O	0.688640	1.712634	0.456361
O	0.670387	-2.543323	-1.120334
O	-3.154649	1.180279	2.210463
O	-5.671868	-0.174071	-1.447226
N	3.673014	-1.174134	-0.627552
N	0.184734	-1.250182	0.688650
N	4.281230	-0.385585	-1.501346
N	-1.413478	-1.699364	-0.936572
N	-2.264212	-0.252130	0.671574
N	-3.539604	-0.942947	-1.190499
C	2.681937	-0.531913	0.017204
C	2.650090	0.763411	-0.479374
C	3.684120	0.782625	-1.424588
C	4.114261	-2.554383	-0.534269
C	1.705917	1.839574	-0.173835
C	-0.116170	-1.881752	-0.488534
C	1.254044	4.122860	-0.546451
C	-2.444508	-0.926159	-0.450728
C	1.881835	5.280788	-1.284368
C	-3.283531	0.486654	1.098237
C	-4.548225	-0.204219	-0.752067
C	-4.486628	0.551711	0.412270
C	-1.914570	1.139295	2.909445
C	-5.746294	-0.927147	-2.646787
H	4.000356	1.600716	-2.050967
H	-0.501357	-0.590862	1.072946
H	3.287995	-3.228903	-0.734404
H	4.526855	-2.767802	0.447323
H	4.884137	-2.674088	-1.288490
H	1.146458	4.346278	0.517456
H	0.257016	3.903504	-0.935776
H	1.974909	5.073388	-2.350049
H	1.256639	6.166070	-1.170681
H	2.870330	5.517468	-0.892172
H	-5.315660	1.149855	0.757488
H	-1.666263	0.127996	3.234288
H	-1.096530	1.533293	2.307505
H	-2.054225	1.767452	3.784807
H	-6.744999	-0.754935	-3.039116
H	-5.007183	-0.597779	-3.377791
H	-5.605163	-1.993091	-2.466614
H	-1.615900	-2.174696	-1.803114

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	1.768884
S1	N10	1.659813
S1	O2	1.440283
S1	O3	1.440096
O4	C21	1.429695
O4	C19	1.329140
O5	C19	1.203376
O6	C20	1.206449
O7	C27	1.424097
O7	C24	1.317108
O8	C28	1.418312
O8	C25	1.321639
N9	C18	1.452063
N9	C15	1.345508
N9	N11	1.324859
N10	C20	1.369374
N10	H30	1.026210
N11	C17	1.314210
N12	C20	1.384562
N12	C22	1.377285
N12	H46	1.008866
N13	C24	1.329231
N13	C22	1.321508
N14	C25	1.324862
N14	C22	1.321657
C15	C16	1.387612
C16	C19	1.463880
C16	C17	1.401077
C17	H29	1.077789
C18	H32	1.085958
C18	H31	1.085240
C18	H33	1.084384
C21	C23	1.509782
C21	H35	1.092591
C21	H34	1.092423
C23	H37	1.089733
C23	H36	1.089658
C23	H38	1.089476
C24	C26	1.386443
C25	C26	1.389570
C26	H39	1.079002
C27	H40	1.090828
C27	H41	1.089383
C27	H42	1.086436
C28	H44	1.090475
C28	H45	1.090237
C28	H43	1.086734

Total SCF energy

	Value	Units
Total Energy	-1797.78190380	Eh
Nuclear Repulsion	3066.99921541	Eh
Electronic Energy	-4864.78111921	Eh
One Electron Energy	-8562.52717861	Eh
Two Electron Energy	3697.74605941	Eh
Potential Energy	-3589.20650079	Eh
Kinetic Energy	1791.42459699	Eh
Virial Ratio	2.00354874
Dispersion correction	-0.025068994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.44982	3.17204	-1.27778
y	15.52966	-14.32614	1.20352
z	-7.28743	6.25209	-1.03534
μ [Debye]			5.17997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.7819038	Eh
Final Single Point Energy	-1797.80697279
Nuclear Repulsion	3066.99921541	Eh
Dispersion correction	-0.025068994	Eh

Report data

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