pyrazosulfuron_CONF27_water

Title:	pyrazosulfuron_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426449
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_CONF27_water
S	1.854828	-0.930503	1.556387
O	1.874293	0.292906	2.325611
O	2.406480	-2.135901	2.128700
O	1.736221	2.488105	-1.630628
O	0.504240	1.501357	-0.040859
O	0.680429	-2.927069	-0.218477
O	-2.853282	1.798046	1.912675
O	-5.277616	-0.025057	-1.598121
N	3.631118	-1.384121	-0.512660
N	0.265697	-1.173687	1.162447
N	4.092751	-0.864056	-1.640702
N	-1.361210	-1.966330	-0.294094
N	-2.104934	-0.089921	0.858012
N	-3.322410	-1.011720	-0.940659
C	2.641757	-0.632373	0.004142
C	2.461040	0.448686	-0.848117
C	3.405144	0.237693	-1.857268
C	4.209688	-2.629356	-0.039465
C	1.463530	1.518610	-0.772129
C	-0.085638	-2.079382	0.193472
C	0.818612	3.593796	-1.719724
C	-2.299891	-0.969004	-0.107574
C	0.998764	4.585735	-0.594370
C	-3.008672	0.877511	0.977310
C	-4.225678	-0.051541	-0.797287
C	-4.122019	0.951513	0.158555
C	-1.702217	1.748170	2.754227
C	-5.406409	-1.023167	-2.607586
H	3.596237	0.837277	-2.732232
H	-0.403644	-0.410318	1.350196
H	4.908059	-2.957827	-0.800595
H	3.442948	-3.385740	0.088576
H	4.747234	-2.482323	0.892412
H	-0.206176	3.223008	-1.763764
H	1.048913	4.055622	-2.677461
H	0.364750	5.451639	-0.786587
H	0.712208	4.173380	0.371818
H	2.029025	4.936265	-0.534170
H	-4.859304	1.734614	0.256307
H	-1.644166	0.810694	3.307092
H	-0.786293	1.900987	2.184580
H	-1.819395	2.565746	3.459838
H	-4.570792	-1.001013	-3.306310
H	-5.492595	-2.021323	-2.179497
H	-6.322484	-0.783711	-3.140145
H	-1.586898	-2.633176	-1.020609

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	1.765674
S1	N10	1.655193
S1	O2	1.445273
S1	O3	1.443900
O4	C21	1.439617
O4	C19	1.323367
O5	C19	1.206354
O6	C20	1.214551
O7	C27	1.426761
O7	C24	1.321529
O8	C28	1.425423
O8	C25	1.322350
N9	C18	1.452332
N9	C15	1.345751
N9	N11	1.325161
N10	C20	1.372090
N10	H30	1.032472
N11	C17	1.316645
N12	C22	1.382234
N12	C20	1.370250
N12	H46	1.011653
N13	C24	1.329248
N13	C22	1.320285
N14	C25	1.326044
N14	C22	1.319621
C15	C16	1.388414
C16	C19	1.464765
C16	C17	1.397940
C17	H29	1.077766
C18	H33	1.085803
C18	H32	1.084620
C18	H31	1.083944
C21	C23	1.510900
C21	H34	1.090694
C21	H35	1.087926
C23	H36	1.090280
C23	H38	1.089923
C23	H37	1.088885
C24	C26	1.383972
C25	C26	1.389423
C26	H39	1.079996
C27	H40	1.089904
C27	H41	1.089389
C27	H42	1.086300
C28	H44	1.089497
C28	H43	1.089478
C28	H45	1.086348

Solvation input


CPCM Dielectric	-0.04069109Eh
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	-1797.79916191	Eh
Nuclear Repulsion	3119.31481003	Eh
Electronic Energy	-4917.11397194	Eh
One Electron Energy	-8667.93987086	Eh
Two Electron Energy	3750.82589892	Eh
Potential Energy	-3589.16958079	Eh
Kinetic Energy	1791.37041888	Eh
Virial Ratio	2.00358873
Dispersion correction	-0.026446670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.32627	4.35583	-1.97044
y	13.63464	-12.24514	1.38950
z	-6.87602	4.94715	-1.92886
μ [Debye]			7.84830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79916191	Eh
Final Single Point Energy	-1797.82560858
CPCM Dielectric	-0.04069109	Eh
Nuclear Repulsion	3119.31481003	Eh
Dispersion correction	-0.026446670	Eh

Report data

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