pyrazosulfuron_CONF91_water

Title:	pyrazosulfuron_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426392
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_CONF91_water
S	1.860345	-1.937242	0.778639
O	1.767756	-1.658058	2.193049
O	2.469552	-3.170057	0.338897
O	0.937853	2.608132	0.044995
O	0.401408	0.871770	1.346059
O	0.901796	-2.080080	-1.979425
O	-2.950660	-0.156224	2.586879
O	-4.550251	1.830904	-1.288008
N	3.795432	-0.703749	-0.758811
N	0.311674	-1.833529	0.199807
N	4.164517	0.464466	-1.265785
N	-1.103957	-1.152495	-1.517110
N	-2.050293	-0.710474	0.557088
N	-2.832771	0.325893	-1.413784
C	2.666859	-0.590531	-0.036252
C	2.282907	0.743965	-0.084469
C	3.264634	1.343403	-0.879888
C	4.597191	-1.874419	-1.072298
C	1.116514	1.389024	0.521254
C	0.087221	-1.723183	-1.154219
C	-0.207272	3.345020	0.513132
C	-2.035200	-0.482610	-0.742763
C	-0.182396	4.698766	-0.145959
C	-2.914726	-0.000598	1.275620
C	-3.714065	1.001639	-0.687988
C	-3.798453	0.892975	0.694724
C	-2.040860	-1.062882	3.207882
C	-4.469793	1.997536	-2.701795
H	3.352554	2.377741	-1.169824
H	-0.413952	-1.452562	0.825450
H	5.447276	-1.524276	-1.646324
H	4.029522	-2.579589	-1.671597
H	4.957277	-2.355692	-0.168717
H	-0.168318	3.436454	1.599498
H	-1.117079	2.797375	0.253608
H	-0.222382	4.620592	-1.232284
H	-1.053592	5.265938	0.180037
H	0.706603	5.264573	0.132588
H	-4.508984	1.461992	1.275849
H	-1.005496	-0.753208	3.066668
H	-2.273004	-1.029201	4.268463
H	-2.175745	-2.082329	2.847636
H	-5.240845	2.719838	-2.954439
H	-3.499703	2.388834	-3.006659
H	-4.665909	1.065458	-3.230325
H	-1.212304	-1.030792	-2.515806

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	1.768656
S1	N10	1.656558
S1	O2	1.444670
S1	O3	1.443724
O4	C21	1.439954
O4	C19	1.320972
O5	C19	1.207987
O6	C20	1.213208
O7	C27	1.426678
O7	C24	1.320951
O8	C28	1.425845
O8	C25	1.321708
N9	C18	1.453121
N9	C15	1.344837
N9	N11	1.325886
N10	C20	1.376932
N10	H30	1.031066
N11	C17	1.315764
N12	C22	1.384042
N12	C20	1.369774
N12	H46	1.011901
N13	C24	1.329457
N13	C22	1.319758
N14	C25	1.326684
N14	C22	1.319116
C15	C16	1.389469
C16	C19	1.464061
C16	C17	1.398501
C17	H29	1.077798
C18	H32	1.085667
C18	H33	1.085239
C18	H31	1.083859
C21	C23	1.505871
C21	H35	1.093168
C21	H34	1.090903
C23	H38	1.089975
C23	H36	1.089868
C23	H37	1.089468
C24	C26	1.384517
C25	C26	1.389540
C26	H39	1.079973
C27	H40	1.089871
C27	H42	1.089607
C27	H41	1.086212
C28	H44	1.089555
C28	H45	1.089300
C28	H43	1.086310

Solvation input


CPCM Dielectric	-0.04416078Eh
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	-1797.79861303	Eh
Nuclear Repulsion	3170.67303670	Eh
Electronic Energy	-4968.47164973	Eh
One Electron Energy	-8770.32027454	Eh
Two Electron Energy	3801.84862481	Eh
Potential Energy	-3589.16408094	Eh
Kinetic Energy	1791.36546791	Eh
Virial Ratio	2.00359120
Dispersion correction	-0.028211294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63879	6.56197	-2.07682
y	17.68762	-15.16768	2.51994
z	-2.92180	1.96391	-0.95788
μ [Debye]			8.64988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79861303	Eh
Final Single Point Energy	-1797.82682433
CPCM Dielectric	-0.04416078	Eh
Nuclear Repulsion	3170.6730367	Eh
Dispersion correction	-0.028211294	Eh

Report data

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