pyrazosulfuron_CONF56_water

Title:	pyrazosulfuron_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426429
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_CONF56_water
S	1.788725	-0.897117	-1.482594
O	2.256664	-2.153930	-2.018938
O	1.819284	0.280351	-2.319285
O	2.084058	2.717890	1.470044
O	0.730454	1.756237	-0.030350
O	0.623239	-2.772873	0.425299
O	-3.002571	1.724810	-2.026712
O	-5.712113	-0.416182	1.073117
N	3.615876	-1.358151	0.538038
N	0.217454	-1.047738	-0.992241
N	4.162717	-0.809003	1.613016
N	-1.452204	-1.887359	0.385181
N	-2.204815	-0.065036	-0.846219
N	-3.580189	-1.164502	0.725036
C	2.669876	-0.560740	0.008624
C	2.610567	0.582094	0.794860
C	3.575203	0.357021	1.781563
C	4.075279	-2.673910	0.127188
C	1.706142	1.727609	0.680819
C	-0.149757	-1.956752	-0.034756
C	1.263678	3.901615	1.499990
C	-2.451835	-0.990682	0.063788
C	1.938993	4.906860	2.396267
C	-3.192810	0.781925	-1.120588
C	-4.554115	-0.309396	0.444251
C	-4.422419	0.711032	-0.489704
C	-1.745377	1.798913	-2.697748
C	-5.883907	-1.450576	2.039461
H	3.850025	0.991950	2.608022
H	-0.459941	-0.307959	-1.234393
H	4.597407	-2.626345	-0.823662
H	3.244634	-3.367867	0.061986
H	4.763584	-3.015861	0.891548
H	0.271996	3.643894	1.876259
H	1.152384	4.295012	0.488366
H	1.326395	5.806922	2.440103
H	2.052361	4.531766	3.413348
H	2.920014	5.190457	2.015375
H	-5.224100	1.400583	-0.709305
H	-0.933363	2.013368	-2.004342
H	-1.530947	0.885523	-3.252993
H	-1.835809	2.623168	-3.399463
H	-6.891700	-1.325232	2.425034
H	-5.793041	-2.439351	1.590988
H	-5.172905	-1.359397	2.859729
H	-1.697452	-2.566397	1.093884

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	1.764457
S1	N10	1.652884
S1	O3	1.444789
S1	O2	1.444372
O4	C21	1.440529
O4	C19	1.321497
O5	C19	1.207704
O6	C20	1.214589
O7	C27	1.426996
O7	C24	1.321470
O8	C28	1.425940
O8	C25	1.322057
N9	C18	1.452952
N9	C15	1.345756
N9	N11	1.325208
N10	C20	1.370375
N10	H30	1.031879
N11	C17	1.316508
N12	C22	1.380792
N12	C20	1.370230
N12	H46	1.011681
N13	C24	1.329946
N13	C22	1.321345
N14	C25	1.326114
N14	C22	1.319335
C15	C16	1.388436
C16	C19	1.463965
C16	C17	1.398128
C17	H29	1.077820
C18	H31	1.085816
C18	H32	1.084343
C18	H33	1.083947
C21	C23	1.506612
C21	H34	1.091527
C21	H35	1.091114
C23	H37	1.089955
C23	H38	1.089912
C23	H36	1.089637
C24	C26	1.383828
C25	C26	1.389564
C26	H39	1.079999
C27	H41	1.090210
C27	H40	1.089114
C27	H42	1.086268
C28	H44	1.089523
C28	H45	1.089347
C28	H43	1.086289

Solvation input


CPCM Dielectric	-0.04263797Eh
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	-1797.80241436	Eh
Nuclear Repulsion	3067.99638349	Eh
Electronic Energy	-4865.79879785	Eh
One Electron Energy	-8565.39638550	Eh
Two Electron Energy	3699.59758765	Eh
Potential Energy	-3589.15671521	Eh
Kinetic Energy	1791.35430085	Eh
Virial Ratio	2.00359957
Dispersion correction	-0.025040615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.62614	2.71607	-1.91007
y	13.60858	-12.32962	1.27896
z	9.94802	-8.11815	1.82987
μ [Debye]			7.46810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80241436	Eh
Final Single Point Energy	-1797.82745497
CPCM Dielectric	-0.04263797	Eh
Nuclear Repulsion	3067.99638349	Eh
Dispersion correction	-0.025040615	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License