pyrazosulfuron_CONF31_water

Title:	pyrazosulfuron_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426445
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_CONF31_water
S	1.932255	-0.871561	-1.535105
O	2.511032	-2.056525	-2.124896
O	1.988908	0.378795	-2.258455
O	1.552125	2.333682	1.870133
O	0.509575	1.506070	0.067956
O	0.688369	-2.921497	0.122780
O	-2.769551	1.857950	-2.017012
O	-5.280327	-0.005810	1.410877
N	3.618885	-1.396048	0.587778
N	0.328610	-1.129507	-1.223114
N	4.014227	-0.930183	1.764069
N	-1.350984	-1.953444	0.156496
N	-2.057392	-0.053963	-0.980566
N	-3.319655	-0.996745	0.776219
C	2.644043	-0.632017	0.061594
C	2.398999	0.397450	0.961024
C	3.295316	0.145917	2.004493
C	4.237562	-2.612696	0.087213
C	1.389789	1.457807	0.891522
C	-0.060948	-2.060469	-0.291470
C	0.602899	3.411635	1.983552
C	-2.279328	-0.947010	-0.033975
C	0.876221	4.528095	1.004132
C	-2.950969	0.922718	-1.100892
C	-4.212371	-0.026765	0.631739
C	-4.079940	0.992496	-0.303286
C	-1.614952	1.798355	-2.853430
C	-5.441799	-1.024979	2.395523
H	3.433786	0.700326	2.918204
H	-0.334173	-0.364100	-1.422198
H	4.810666	-2.419369	-0.814373
H	3.488658	-3.374067	-0.102516
H	4.908402	-2.960756	0.864202
H	0.720416	3.762515	3.006661
H	-0.410983	3.024660	1.875213
H	0.699789	4.228608	-0.027662
H	0.206851	5.359316	1.227732
H	1.898931	4.894354	1.093468
H	-4.809576	1.782336	-0.404014
H	-1.578213	0.872526	-3.427191
H	-1.706950	2.635716	-3.539184
H	-0.697475	1.913329	-2.277023
H	-5.539622	-2.010676	1.941947
H	-4.616232	-1.034179	3.106076
H	-6.361289	-0.780635	2.919770
H	-1.597143	-2.633033	0.864340

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	1.764503
S1	N10	1.653950
S1	O3	1.445626
S1	O2	1.444637
O4	C21	1.440790
O4	C19	1.323325
O5	C19	1.206386
O6	C20	1.214269
O7	C27	1.426971
O7	C24	1.321683
O8	C28	1.426291
O8	C25	1.322129
N9	C18	1.453808
N9	C15	1.345708
N9	N11	1.325513
N10	C20	1.373465
N10	H30	1.031874
N11	C17	1.316293
N12	C22	1.382393
N12	C20	1.369789
N12	H46	1.011671
N13	C24	1.329234
N13	C22	1.320160
N14	C25	1.326151
N14	C22	1.319533
C15	C16	1.388821
C16	C19	1.465501
C16	C17	1.398385
C17	H29	1.077688
C18	H31	1.085671
C18	H32	1.084684
C18	H33	1.083921
C21	C23	1.510116
C21	H35	1.090616
C21	H34	1.087970
C23	H37	1.090404
C23	H38	1.089983
C23	H36	1.088770
C24	C26	1.384059
C25	C26	1.389497
C26	H39	1.079982
C27	H40	1.089821
C27	H42	1.089600
C27	H41	1.086230
C28	H43	1.089449
C28	H44	1.089280
C28	H45	1.086278

Solvation input


CPCM Dielectric	-0.04096418Eh
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	-1797.79886529	Eh
Nuclear Repulsion	3122.82167803	Eh
Electronic Energy	-4920.62054332	Eh
One Electron Energy	-8674.93985275	Eh
Two Electron Energy	3754.31930943	Eh
Potential Energy	-3589.16178401	Eh
Kinetic Energy	1791.36291872	Eh
Virial Ratio	2.00359277
Dispersion correction	-0.026458369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.93825	4.81036	-2.12789
y	13.21167	-11.94537	1.26629
z	7.64601	-5.70160	1.94441
μ [Debye]			8.00248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79886529	Eh
Final Single Point Energy	-1797.82532366
CPCM Dielectric	-0.04096418	Eh
Nuclear Repulsion	3122.82167803	Eh
Dispersion correction	-0.026458369	Eh

Report data

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