pyrazosulfuron_CONF15_water

Title:	pyrazosulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426462
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_CONF15_water
S	2.006624	-0.929313	-1.591322
O	2.551944	-2.169926	-2.090281
O	2.078977	0.256079	-2.414709
O	1.300765	2.163065	1.892437
O	0.637756	1.582263	-0.166774
O	0.756551	-2.813167	0.247788
O	-2.653764	1.847568	-2.210453
O	-5.012340	0.467058	1.539480
N	3.751101	-1.286191	0.517187
N	0.402558	-1.129166	-1.232986
N	4.108158	-0.794466	1.695849
N	-1.250388	-1.778481	0.268220
N	-1.954213	0.021197	-1.022400
N	-3.138036	-0.674799	0.897166
C	2.732886	-0.588281	-0.016844
C	2.414045	0.423039	0.881065
C	3.314792	0.227868	1.933382
C	4.441581	-2.467954	0.028221
C	1.359581	1.434828	0.789705
C	0.017904	-1.967968	-0.214446
C	0.269988	3.163284	1.995979
C	-2.149363	-0.756162	0.027042
C	-1.068363	2.563599	2.357689
C	-2.813484	1.021648	-1.191647
C	-3.999087	0.315563	0.704004
C	-3.885366	1.226087	-0.339579
C	-1.556288	1.651775	-3.100808
C	-5.145749	-0.430442	2.639720
H	3.413641	0.793716	2.845201
H	-0.254298	-0.377240	-1.492044
H	4.913372	-2.278487	-0.930385
H	3.756492	-3.306375	-0.051217
H	5.208166	-2.703019	0.757504
H	0.213296	3.740550	1.073146
H	0.618083	3.826352	2.784896
H	-1.003639	1.960702	3.262927
H	-1.776609	3.370664	2.545227
H	-1.476552	1.949364	1.556029
H	-4.586500	2.035499	-0.479163
H	-1.653281	2.423400	-3.859107
H	-0.600497	1.777142	-2.592450
H	-1.595745	0.675074	-3.582664
H	-4.279488	-0.392031	3.299299
H	-6.023476	-0.094972	3.184604
H	-5.301101	-1.455968	2.306788
H	-1.487407	-2.379823	1.046900

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	1.767128
S1	N10	1.655709
S1	O3	1.445114
S1	O2	1.444110
O4	C21	1.440021
O4	C19	1.322802
O5	C19	1.207320
O6	C20	1.213928
O7	C27	1.426717
O7	C24	1.321219
O8	C28	1.426125
O8	C25	1.321988
N9	C18	1.453415
N9	C15	1.345002
N9	N11	1.326095
N10	C20	1.374398
N10	H30	1.031486
N11	C17	1.315682
N12	C22	1.382555
N12	C20	1.370196
N12	H46	1.011994
N13	C24	1.329622
N13	C22	1.320492
N14	C25	1.326476
N14	C22	1.319549
C15	C16	1.389485
C16	C19	1.464226
C16	C17	1.398860
C17	H29	1.077668
C18	H32	1.085637
C18	H31	1.085085
C18	H33	1.083864
C21	C23	1.510510
C21	H34	1.089987
C21	H35	1.087759
C23	H37	1.090017
C23	H36	1.089555
C23	H38	1.089294
C24	C26	1.384466
C25	C26	1.389623
C26	H39	1.079917
C27	H42	1.089810
C27	H41	1.089808
C27	H40	1.086200
C28	H43	1.089462
C28	H45	1.089349
C28	H44	1.086206

Solvation input


CPCM Dielectric	-0.04286729Eh
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	-1797.79916309	Eh
Nuclear Repulsion	3167.22362055	Eh
Electronic Energy	-4965.02278364	Eh
One Electron Energy	-8763.62712854	Eh
Two Electron Energy	3798.60434490	Eh
Potential Energy	-3589.16141097	Eh
Kinetic Energy	1791.36224788	Eh
Virial Ratio	2.00359331
Dispersion correction	-0.028627545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.26803	9.01784	-2.25018
y	9.31632	-8.05755	1.25877
z	10.82578	-8.75064	2.07514
μ [Debye]			8.41256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79916309	Eh
Final Single Point Energy	-1797.82779064
CPCM Dielectric	-0.04286729	Eh
Nuclear Repulsion	3167.22362055	Eh
Dispersion correction	-0.028627545	Eh

Report data

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