pyrazosulfuron_CONF22_gas

Title:	pyrazosulfuron_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426632
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_CONF22_gas
S	1.718977	-1.779372	0.700038
O	1.562667	-1.496100	2.103267
O	2.202109	-3.060503	0.253938
O	2.033130	2.920924	0.883369
O	0.650204	1.209877	1.298937
O	0.883713	-1.705485	-2.139680
O	-3.240195	0.025640	2.287375
O	-5.376749	0.851003	-1.751210
N	3.795737	-0.785875	-0.824702
N	0.231040	-1.471936	0.029174
N	4.423078	0.326736	-1.177386
N	-1.213453	-0.986276	-1.724909
N	-2.210330	-0.492984	0.316646
N	-3.293567	-0.076475	-1.738221
C	2.740651	-0.532194	-0.029496
C	2.684226	0.844353	0.139185
C	3.772232	1.315729	-0.607487
C	4.284491	-2.041876	-1.365274
C	1.676626	1.640757	0.840901
C	0.040269	-1.418568	-1.326325
C	1.122025	3.849268	1.477594
C	-2.280626	-0.500187	-1.002875
C	-0.004465	4.233621	0.541230
C	-3.258524	-0.002522	0.970753
C	-4.332197	0.407980	-1.073651
C	-4.380669	0.478332	0.313350
C	-2.088814	-0.457904	2.972078
C	-5.340622	0.783473	-3.167834
H	4.091617	2.334971	-0.750931
H	-0.492601	-1.065253	0.633147
H	5.111926	-1.784851	-2.017302
H	3.502968	-2.537650	-1.932259
H	4.631496	-2.700199	-0.574441
H	1.735939	4.717161	1.714897
H	0.730894	3.446385	2.413294
H	-0.664628	3.393193	0.334603
H	-0.603199	5.020437	1.001196
H	0.379411	4.618284	-0.403473
H	-5.232755	0.875723	0.842825
H	-1.200611	0.126017	2.733648
H	-2.315892	-0.355261	4.029578
H	-1.898405	-1.508863	2.750059
H	-5.246121	-0.243512	-3.521680
H	-6.287003	1.197544	-3.505154
H	-4.519197	1.369800	-3.580566
H	-1.334113	-0.952105	-2.725994

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	1.769602
S1	N10	1.660883
S1	O2	1.440044
S1	O3	1.440041
O4	C21	1.430048
O4	C19	1.329559
O5	C19	1.203743
O6	C20	1.206344
O7	C27	1.424188
O7	C24	1.317051
O8	C28	1.418693
O8	C25	1.321531
N9	C18	1.452115
N9	C15	1.345330
N9	N11	1.325083
N10	C20	1.369898
N10	H30	1.026563
N11	C17	1.313961
N12	C20	1.384762
N12	C22	1.377125
N12	H46	1.008909
N13	C24	1.329331
N13	C22	1.321412
N14	C25	1.324803
N14	C22	1.321482
C15	C16	1.387991
C16	C19	1.463531
C16	C17	1.401239
C17	H29	1.077700
C18	H33	1.085918
C18	H32	1.085376
C18	H31	1.084367
C21	C23	1.514425
C21	H35	1.091253
C21	H34	1.089239
C23	H37	1.090473
C23	H38	1.089858
C23	H36	1.088499
C24	C26	1.386582
C25	C26	1.389630
C26	H39	1.079034
C27	H42	1.090900
C27	H40	1.089365
C27	H41	1.086465
C28	H45	1.090351
C28	H43	1.090337
C28	H44	1.086681

Total SCF energy

	Value	Units
Total Energy	-1797.78094947	Eh
Nuclear Repulsion	3101.28905240	Eh
Electronic Energy	-4899.07000187	Eh
One Electron Energy	-8631.03877411	Eh
Two Electron Energy	3731.96877224	Eh
Potential Energy	-3589.20821075	Eh
Kinetic Energy	1791.42726128	Eh
Virial Ratio	2.00354672
Dispersion correction	-0.025988081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44731	7.10772	-1.33960
y	15.24933	-13.70152	1.54781
z	-1.55652	1.07015	-0.48637
μ [Debye]			5.34792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78094947	Eh
Final Single Point Energy	-1797.80693755
Nuclear Repulsion	3101.2890524	Eh
Dispersion correction	-0.025988081	Eh

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