pyrazosulfuron_CONF3_water

Title:	pyrazosulfuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426447
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_CONF3_water
S	1.789360	-0.838669	-1.389882
O	2.218452	-2.068305	-2.015729
O	1.837607	0.399606	-2.133975
O	2.400220	2.692800	1.530505
O	0.790588	1.712794	0.315310
O	0.567873	-2.849815	0.341181
O	-2.981826	1.913878	-1.717967
O	-5.823324	-0.630176	0.922940
N	3.637621	-1.472530	0.567396
N	0.218317	-0.983639	-0.900369
N	4.245300	-0.978574	1.635976
N	-1.496118	-1.938332	0.342683
N	-2.211242	0.007584	-0.711406
N	-3.654960	-1.293213	0.629223
C	2.707491	-0.619892	0.096867
C	2.728444	0.500545	0.914523
C	3.716617	0.207275	1.858005
C	4.047194	-2.782261	0.088162
C	1.864524	1.684059	0.865511
C	-0.184681	-1.980342	-0.049702
C	1.655967	3.923530	1.622623
C	-2.492990	-1.024136	0.064615
C	1.753364	4.750292	0.361508
C	-3.201816	0.864406	-0.945328
C	-4.630931	-0.428562	0.388472
C	-4.466480	0.697697	-0.408412
C	-1.685513	2.102126	-2.283719
C	-6.033010	-1.782871	1.736456
H	4.045797	0.804300	2.692990
H	-0.430709	-0.202566	-1.070928
H	4.583293	-2.702319	-0.853348
H	3.190665	-3.436916	-0.025260
H	4.711628	-3.193605	0.839462
H	2.112269	4.447930	2.459707
H	0.618438	3.712027	1.883960
H	1.264235	4.274648	-0.487957
H	1.261084	5.708179	0.533934
H	2.791245	4.953828	0.097757
H	-5.269809	1.394742	-0.596749
H	-1.405358	1.272676	-2.933616
H	-1.755986	3.006832	-2.881088
H	-0.928518	2.244117	-1.513343
H	-5.874128	-2.704298	1.177130
H	-5.390462	-1.778675	2.616274
H	-7.071225	-1.731860	2.052143
H	-1.766386	-2.693880	0.958601

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	1.761037
S1	N10	1.651913
S1	O3	1.445450
S1	O2	1.444925
O4	C21	1.441213
O4	C19	1.321645
O5	C19	1.207015
O6	C20	1.214541
O7	C27	1.426864
O7	C24	1.321650
O8	C28	1.426353
O8	C25	1.322159
N9	C18	1.453551
N9	C15	1.346674
N9	N11	1.324813
N10	C20	1.370933
N10	H30	1.029757
N11	C17	1.317209
N12	C22	1.380880
N12	C20	1.369525
N12	H46	1.011559
N13	C24	1.330451
N13	C22	1.321377
N14	C25	1.325934
N14	C22	1.319606
C15	C16	1.387220
C16	C19	1.466105
C16	C17	1.397373
C17	H29	1.077960
C18	H31	1.086386
C18	H33	1.084033
C18	H32	1.084011
C21	C23	1.511103
C21	H35	1.090641
C21	H34	1.088079
C23	H37	1.090696
C23	H38	1.090041
C23	H36	1.089530
C24	C26	1.383996
C25	C26	1.389434
C26	H39	1.080130
C27	H40	1.090340
C27	H42	1.089349
C27	H41	1.086420
C28	H43	1.089549
C28	H44	1.089479
C28	H45	1.086347

Solvation input


CPCM Dielectric	-0.04122233Eh
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	-1797.80102463	Eh
Nuclear Repulsion	3071.53736511	Eh
Electronic Energy	-4869.33838974	Eh
One Electron Energy	-8572.53513035	Eh
Two Electron Energy	3703.19674061	Eh
Potential Energy	-3589.14343144	Eh
Kinetic Energy	1791.34240681	Eh
Virial Ratio	2.00360546
Dispersion correction	-0.025419731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87580	3.08348	-1.79232
y	13.14921	-11.87994	1.26926
z	5.06303	-3.41831	1.64471
μ [Debye]			6.97422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80102463	Eh
Final Single Point Energy	-1797.82644436
CPCM Dielectric	-0.04122233	Eh
Nuclear Repulsion	3071.53736511	Eh
Dispersion correction	-0.025419731	Eh

Report data

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