pyrazosulfuron_CONF82_water

Title:	pyrazosulfuron_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426400
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_CONF82_water
S	1.867402	-1.560012	1.216749
O	1.858023	-0.807938	2.450163
O	2.439229	-2.885743	1.202920
O	1.318854	2.750750	-0.601373
O	0.472343	1.295323	0.870386
O	0.773225	-2.600394	-1.272926
O	-2.909900	0.729237	2.571021
O	-4.925023	1.000015	-1.600396
N	3.694949	-1.008833	-0.778720
N	0.289440	-1.626852	0.720112
N	4.093169	-0.066662	-1.622311
N	-1.255180	-1.645388	-1.018120
N	-2.089087	-0.491630	0.818200
N	-3.094522	-0.338751	-1.311220
C	2.647136	-0.596648	-0.042550
C	2.353636	0.702214	-0.439456
C	3.299435	0.966101	-1.435402
C	4.380855	-2.289839	-0.805209
C	1.286162	1.589312	0.028360
C	-0.014415	-2.003396	-0.567652
C	0.303384	3.716673	-0.271486
C	-2.184039	-0.781566	-0.465965
C	0.557064	4.950579	-1.097134
C	-2.971937	0.378683	1.298516
C	-3.983277	0.510037	-0.812502
C	-3.970611	0.927648	0.512500
C	-1.895475	0.165074	3.400378
C	-4.947923	0.617043	-2.974083
H	3.427459	1.864532	-2.016775
H	-0.398028	-1.033704	1.208627
H	4.837227	-2.510865	0.154374
H	5.158677	-2.209680	-1.555706
H	3.696640	-3.084638	-1.084742
H	0.347882	3.944123	0.794851
H	-0.680550	3.295549	-0.487178
H	0.506763	4.740038	-2.165328
H	-0.208107	5.691461	-0.867195
H	1.527228	5.393478	-0.872221
H	-4.691943	1.629639	0.904003
H	-0.899281	0.463364	3.074565
H	-2.073491	0.565947	4.394160
H	-1.963138	-0.921912	3.440018
H	-5.105952	-0.454386	-3.091617
H	-5.786113	1.151627	-3.411768
H	-4.031662	0.905583	-3.487976
H	-1.425744	-1.890909	-1.984756

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	1.766887
S1	N10	1.655621
S1	O2	1.444650
S1	O3	1.443863
O4	C21	1.439796
O4	C19	1.321579
O5	C19	1.207368
O6	C20	1.214164
O7	C27	1.426594
O7	C24	1.321365
O8	C28	1.426257
O8	C25	1.322022
N9	C18	1.453322
N9	C15	1.345271
N9	N11	1.325862
N10	C20	1.375663
N10	H30	1.031060
N11	C17	1.315883
N12	C22	1.383417
N12	C20	1.367695
N12	H46	1.011809
N13	C24	1.329501
N13	C22	1.319909
N14	C25	1.326290
N14	C22	1.318909
C15	C16	1.389503
C16	C19	1.464683
C16	C17	1.398599
C17	H29	1.077758
C18	H33	1.085354
C18	H31	1.085324
C18	H32	1.083826
C21	C23	1.506178
C21	H35	1.091785
C21	H34	1.091232
C23	H38	1.089937
C23	H36	1.089906
C23	H37	1.089617
C24	C26	1.384389
C25	C26	1.389313
C26	H39	1.079993
C27	H42	1.089811
C27	H40	1.089740
C27	H41	1.086274
C28	H45	1.089438
C28	H43	1.089379
C28	H44	1.086237

Solvation input


CPCM Dielectric	-0.04289412Eh
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	-1797.79958113	Eh
Nuclear Repulsion	3130.82064586	Eh
Electronic Energy	-4928.62022700	Eh
One Electron Energy	-8690.80891400	Eh
Two Electron Energy	3762.18868701	Eh
Potential Energy	-3589.16693524	Eh
Kinetic Energy	1791.36735411	Eh
Virial Ratio	2.00359068
Dispersion correction	-0.026504120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.24700	5.18914	-2.05785
y	16.74454	-14.63296	2.11159
z	-6.65876	5.15894	-1.49982
μ [Debye]			8.40833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79958113	Eh
Final Single Point Energy	-1797.82608525
CPCM Dielectric	-0.04289412	Eh
Nuclear Repulsion	3130.82064586	Eh
Dispersion correction	-0.026504120	Eh

Report data

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