pyrazosulfuron_CONF3_gas

Title:	pyrazosulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426624
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_CONF3_gas
S	1.778551	-0.846158	-1.428194
O	2.208854	-2.090028	-2.012813
O	1.791836	0.376198	-2.190618
O	2.377948	2.688514	1.568000
O	0.829103	1.776544	0.230899
O	0.570585	-2.810156	0.438121
O	-3.019309	1.867196	-1.769328
O	-5.842345	-0.665330	0.907262
N	3.630060	-1.451267	0.531627
N	0.218357	-0.989882	-0.882346
N	4.246389	-0.961893	1.596925
N	-1.497462	-1.912690	0.382893
N	-2.233792	-0.003533	-0.721460
N	-3.665643	-1.292713	0.642332
C	2.708302	-0.594949	0.053587
C	2.736131	0.525984	0.869907
C	3.727652	0.226743	1.812727
C	3.998858	-2.781550	0.081558
C	1.873129	1.708488	0.825788
C	-0.168164	-1.962706	0.000279
C	1.642916	3.912812	1.649677
C	-2.502181	-1.022074	0.076967
C	1.877015	4.800863	0.445941
C	-3.232955	0.834507	-0.979769
C	-4.652511	-0.450630	0.373930
C	-4.501189	0.659489	-0.448039
C	-1.716742	2.065363	-2.308743
C	-6.012835	-1.794536	1.748605
H	4.066104	0.829251	2.639810
H	-0.433293	-0.221477	-1.075145
H	4.474678	-2.745439	-0.894249
H	3.123356	-3.420523	0.034319
H	4.699748	-3.162739	0.815982
H	2.010115	4.391249	2.556839
H	0.579343	3.707205	1.782545
H	1.484652	4.355943	-0.466646
H	1.371716	5.755424	0.596424
H	2.938135	5.004293	0.305044
H	-5.313304	1.338157	-0.658095
H	-1.409385	1.231917	-2.941966
H	-1.788322	2.962888	-2.916901
H	-0.971533	2.214381	-1.528136
H	-5.816766	-2.727465	1.219399
H	-5.364665	-1.749027	2.624237
H	-7.052030	-1.769307	2.065506
H	-1.765926	-2.646797	1.020727

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	1.767263
S1	N10	1.659160
S1	O3	1.440702
S1	O2	1.440192
O4	C21	1.430332
O4	C19	1.328974
O5	C19	1.203543
O6	C20	1.206494
O7	C27	1.423699
O7	C24	1.317382
O8	C28	1.418461
O8	C25	1.321455
N9	C18	1.451973
N9	C15	1.345898
N9	N11	1.324465
N10	C20	1.369238
N10	H30	1.025800
N11	C17	1.314730
N12	C20	1.384171
N12	C22	1.377043
N12	H46	1.008870
N13	C24	1.329421
N13	C22	1.321720
N14	C25	1.324784
N14	C22	1.321562
C15	C16	1.386955
C16	C19	1.464594
C16	C17	1.400560
C17	H29	1.077790
C18	H31	1.086236
C18	H32	1.084906
C18	H33	1.084403
C21	C23	1.514073
C21	H35	1.091382
C21	H34	1.089348
C23	H37	1.090486
C23	H38	1.089592
C23	H36	1.088447
C24	C26	1.386285
C25	C26	1.389567
C26	H39	1.079002
C27	H40	1.090904
C27	H42	1.089445
C27	H41	1.086522
C28	H44	1.090379
C28	H43	1.090348
C28	H45	1.086733

Total SCF energy

	Value	Units
Total Energy	-1797.78175648	Eh
Nuclear Repulsion	3068.76913107	Eh
Electronic Energy	-4866.55088754	Eh
One Electron Energy	-8566.08182902	Eh
Two Electron Energy	3699.53094148	Eh
Potential Energy	-3589.20636821	Eh
Kinetic Energy	1791.42461173	Eh
Virial Ratio	2.00354865
Dispersion correction	-0.025327150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64655	3.34538	-1.30117
y	13.11827	-12.24073	0.87755
z	5.42666	-4.35130	1.07535
μ [Debye]			4.83578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78175648	Eh
Final Single Point Energy	-1797.80708363
Nuclear Repulsion	3068.76913107	Eh
Dispersion correction	-0.025327150	Eh

Report data

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