pyrazosulfuron_CONF19_water

Title:	pyrazosulfuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426458
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_CONF19_water
S	1.756230	-0.905747	1.544511
O	1.762287	0.288066	2.358639
O	2.189426	-2.157617	2.121055
O	2.036037	2.526156	-1.643722
O	0.728729	1.667074	-0.038952
O	0.664003	-2.789148	-0.396053
O	-3.017469	1.780780	1.827831
O	-5.593415	-0.342018	-1.395502
N	3.703332	-1.394266	-0.350946
N	0.205495	-1.055759	0.994774
N	4.288209	-0.880643	-1.423979
N	-1.396345	-1.869905	-0.475932
N	-2.187151	-0.030449	0.704024
N	-3.493051	-1.118795	-0.932997
C	2.703832	-0.606348	0.086253
C	2.646707	0.491036	-0.762836
C	3.668801	0.250644	-1.686183
C	4.181657	-2.674136	0.144438
C	1.700305	1.608140	-0.752752
C	-0.121199	-1.959753	0.017195
C	1.187776	3.681188	-1.787806
C	-2.398869	-0.957130	-0.213363
C	1.443757	4.717013	-0.718815
C	-3.174834	0.833204	0.920274
C	-4.467798	-0.248243	-0.708236
C	-4.370375	0.776097	0.225669
C	-1.790030	1.850151	2.552875
C	-5.729204	-1.374762	-2.369336
H	3.967286	0.852548	-2.528844
H	-0.468362	-0.298524	1.186481
H	3.380002	-3.405062	0.156100
H	4.611739	-2.574959	1.136095
H	4.952587	-3.003728	-0.542584
H	0.141317	3.374619	-1.805396
H	1.437267	4.075417	-2.770646
H	1.155819	4.371833	0.273094
H	2.492371	5.013243	-0.695387
H	0.853404	5.605314	-0.945019
H	-5.172044	1.478724	0.398515
H	-1.907407	2.675428	3.249314
H	-1.603917	0.936655	3.117853
H	-0.948362	2.059306	1.894014
H	-6.713651	-1.235128	-2.806871
H	-4.975564	-1.293864	-3.151785
H	-5.676051	-2.364452	-1.917008
H	-1.613542	-2.551726	-1.191065

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	1.764683
S1	N10	1.652118
S1	O2	1.445002
S1	O3	1.444728
O4	C21	1.440280
O4	C19	1.322610
O5	C19	1.207039
O6	C20	1.214583
O7	C27	1.427273
O7	C24	1.321485
O8	C28	1.425956
O8	C25	1.322173
N9	C18	1.453364
N9	C15	1.345718
N9	N11	1.325628
N10	C20	1.370983
N10	H30	1.031620
N11	C17	1.316141
N12	C22	1.380998
N12	C20	1.370126
N12	H46	1.011667
N13	C24	1.329729
N13	C22	1.321045
N14	C25	1.326088
N14	C22	1.319562
C15	C16	1.388693
C16	C19	1.464138
C16	C17	1.398225
C17	H29	1.077710
C18	H32	1.085445
C18	H31	1.084915
C18	H33	1.083957
C21	C23	1.510365
C21	H34	1.090583
C21	H35	1.087951
C23	H38	1.090304
C23	H37	1.089905
C23	H36	1.089009
C24	C26	1.383855
C25	C26	1.389583
C26	H39	1.079923
C27	H41	1.090098
C27	H42	1.089150
C27	H40	1.086226
C28	H45	1.089455
C28	H44	1.089378
C28	H43	1.086310

Solvation input


CPCM Dielectric	-0.04196935Eh
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	-1797.80099909	Eh
Nuclear Repulsion	3089.88228070	Eh
Electronic Energy	-4887.68327979	Eh
One Electron Energy	-8609.18020403	Eh
Two Electron Energy	3721.49692423	Eh
Potential Energy	-3589.16045144	Eh
Kinetic Energy	1791.35945234	Eh
Virial Ratio	2.00359590
Dispersion correction	-0.025679214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.44125	3.56877	-1.87248
y	13.36005	-12.06671	1.29333
z	-6.78571	4.86981	-1.91590
μ [Debye]			7.56140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80099909	Eh
Final Single Point Energy	-1797.82667831
CPCM Dielectric	-0.04196935	Eh
Nuclear Repulsion	3089.8822807	Eh
Dispersion correction	-0.025679214	Eh

Report data

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