pyrazosulfuron_CONF37_water

Title:	pyrazosulfuron_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426439
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_CONF37_water
S	1.876367	-1.785521	0.876341
O	1.809321	-1.403982	2.268029
O	2.394704	-3.086628	0.524191
O	1.427973	2.822543	0.040625
O	0.634916	1.131956	1.277484
O	0.929252	-2.013502	-1.864907
O	-2.987301	0.154283	2.545408
O	-4.870273	1.452678	-1.491807
N	3.865791	-0.808573	-0.769696
N	0.336308	-1.619528	0.290028
N	4.326849	0.297858	-1.336886
N	-1.100649	-1.111454	-1.468298
N	-2.041015	-0.513019	0.571427
N	-2.986892	0.156615	-1.485273
C	2.774144	-0.559288	-0.024871
C	2.516303	0.802771	-0.118978
C	3.528169	1.274001	-0.962056
C	4.540050	-2.062577	-1.060802
C	1.428497	1.576415	0.483350
C	0.107101	-1.615535	-1.065408
C	0.390116	3.709652	0.499685
C	-2.082991	-0.459293	-0.747491
C	-0.918932	3.477496	-0.218052
C	-2.987154	0.155907	1.224300
C	-3.932973	0.806270	-0.820554
C	-3.987461	0.852175	0.567296
C	-1.967751	-0.561130	3.241140
C	-4.829903	1.450724	-2.917652
H	3.704251	2.282047	-1.300223
H	-0.373209	-1.174292	0.890322
H	4.881683	-2.544028	-0.150640
H	5.399841	-1.817525	-1.673159
H	3.886200	-2.728946	-1.614439
H	0.773890	4.704142	0.282748
H	0.274883	3.622602	1.580451
H	-0.798156	3.541359	-1.299281
H	-1.361344	2.513071	0.028734
H	-1.626618	4.249608	0.084356
H	-4.757890	1.391978	1.097663
H	-2.192353	-0.438514	4.296744
H	-1.981692	-1.623276	2.997653
H	-0.979775	-0.146985	3.041364
H	-3.915737	1.907563	-3.295260
H	-4.925309	0.444131	-3.322871
H	-5.682351	2.045088	-3.233889
H	-1.220527	-1.086133	-2.472912

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	1.766871
S1	N10	1.656230
S1	O2	1.444598
S1	O3	1.444148
O4	C21	1.440432
O4	C19	1.322437
O5	C19	1.207462
O6	C20	1.213882
O7	C27	1.426654
O7	C24	1.321109
O8	C28	1.426418
O8	C25	1.321724
N9	C18	1.453236
N9	C15	1.344842
N9	N11	1.326073
N10	C20	1.374685
N10	H30	1.030535
N11	C17	1.315767
N12	C22	1.381981
N12	C20	1.369335
N12	H46	1.012058
N13	C24	1.329994
N13	C22	1.320679
N14	C25	1.326263
N14	C22	1.319357
C15	C16	1.389440
C16	C19	1.464461
C16	C17	1.398825
C17	H29	1.077738
C18	H33	1.085395
C18	H31	1.084852
C18	H32	1.083638
C21	C23	1.510844
C21	H35	1.090372
C21	H34	1.087821
C23	H38	1.090150
C23	H36	1.089826
C23	H37	1.089379
C24	C26	1.384578
C25	C26	1.389678
C26	H39	1.079925
C27	H41	1.089786
C27	H42	1.089735
C27	H40	1.086177
C28	H43	1.089490
C28	H44	1.089282
C28	H45	1.086251

Solvation input


CPCM Dielectric	-0.04341084Eh
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	-1797.79941761	Eh
Nuclear Repulsion	3163.56642173	Eh
Electronic Energy	-4961.36583934	Eh
One Electron Energy	-8756.29888382	Eh
Two Electron Energy	3794.93304448	Eh
Potential Energy	-3589.16041619	Eh
Kinetic Energy	1791.36099858	Eh
Virial Ratio	2.00359415
Dispersion correction	-0.028552998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.56203	8.49236	-2.06967
y	14.27260	-11.92074	2.35186
z	-3.60234	2.51584	-1.08650
μ [Debye]			8.42837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79941761	Eh
Final Single Point Energy	-1797.82797061
CPCM Dielectric	-0.04341084	Eh
Nuclear Repulsion	3163.56642173	Eh
Dispersion correction	-0.028552998	Eh

Report data

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