pyrazosulfuron_CONF8_water

Title:	pyrazosulfuron_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426403
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_CONF8_water
S	1.754358	-0.820230	1.567758
O	1.753888	0.432970	2.287741
O	2.208604	-2.018573	2.234363
O	2.187089	2.559861	-1.607290
O	0.701938	1.635783	-0.206211
O	0.644878	-2.858146	-0.210573
O	-2.990405	1.893351	1.670764
O	-5.566335	-0.401101	-1.433856
N	3.662998	-1.444894	-0.330274
N	0.199142	-1.023427	1.048674
N	4.266154	-0.974424	-1.411910
N	-1.412775	-1.938595	-0.348211
N	-2.183476	-0.006704	0.687348
N	-3.489836	-1.184703	-0.885483
C	2.690052	-0.614066	0.087639
C	2.671246	0.466053	-0.783579
C	3.687750	0.173650	-1.697195
C	4.106399	-2.721509	0.204136
C	1.744298	1.600195	-0.812844
C	-0.135145	-1.997595	0.144659
C	1.359855	3.723307	-1.800886
C	-2.401767	-0.992488	-0.164334
C	1.432421	4.688666	-0.641813
C	-3.155421	0.889092	0.827826
C	-4.448755	-0.281185	-0.737670
C	-4.342460	0.805614	0.121861
C	-1.773052	1.985013	2.410270
C	-5.712267	-1.500420	-2.330406
H	4.004973	0.746154	-2.553118
H	-0.474383	-0.253309	1.185000
H	4.624524	-2.588909	1.149185
H	4.794549	-3.140336	-0.521233
H	3.268420	-3.397354	0.329494
H	0.332644	3.417505	-2.003393
H	1.755822	4.182012	-2.704252
H	0.902724	5.600834	-0.915938
H	0.967891	4.294008	0.259643
H	2.463052	4.961127	-0.414807
H	-5.132254	1.533236	0.232895
H	-1.603126	1.097839	3.019595
H	-0.920541	2.154829	1.754219
H	-1.891680	2.842808	3.065550
H	-6.686784	-1.372064	-2.792801
H	-4.945926	-1.494720	-3.104380
H	-5.688560	-2.454380	-1.805061
H	-1.635089	-2.668706	-1.012195

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	1.763173
S1	N10	1.652100
S1	O2	1.445298
S1	O3	1.444551
O4	C21	1.440626
O4	C19	1.322183
O5	C19	1.206559
O6	C20	1.214567
O7	C27	1.427312
O7	C24	1.321481
O8	C28	1.426044
O8	C25	1.322135
N9	C18	1.453253
N9	C15	1.345938
N9	N11	1.324793
N10	C20	1.370399
N10	H30	1.032135
N11	C17	1.316819
N12	C22	1.380954
N12	C20	1.370671
N12	H46	1.011613
N13	C24	1.329233
N13	C22	1.320902
N14	C25	1.325790
N14	C22	1.319430
C15	C16	1.387815
C16	C19	1.465049
C16	C17	1.397667
C17	H29	1.077495
C18	H31	1.085889
C18	H32	1.084033
C18	H33	1.083831
C21	C23	1.510177
C21	H34	1.090727
C21	H35	1.087782
C23	H38	1.089939
C23	H36	1.089850
C23	H37	1.088194
C24	C26	1.383624
C25	C26	1.389685
C26	H39	1.079600
C27	H40	1.089601
C27	H41	1.089043
C27	H42	1.085945
C28	H45	1.089307
C28	H44	1.089195
C28	H43	1.086263

Solvation input


CPCM Dielectric	-0.04135188Eh
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	-1797.80055032	Eh
Nuclear Repulsion	3090.31480131	Eh
Electronic Energy	-4888.11535163	Eh
One Electron Energy	-8610.05143623	Eh
Two Electron Energy	3721.93608460	Eh
Potential Energy	-3589.17384502	Eh
Kinetic Energy	1791.37329470	Eh
Virial Ratio	2.00358789
Dispersion correction	-0.025783104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.42246	3.57815	-1.84431
y	13.04968	-11.83761	1.21207
z	-6.73437	4.82202	-1.91235
μ [Debye]			7.42262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80055032	Eh
Final Single Point Energy	-1797.82633342
CPCM Dielectric	-0.04135188	Eh
Nuclear Repulsion	3090.31480131	Eh
Dispersion correction	-0.025783104	Eh

Report data

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