pyrazosulfuron_CONF79_water

Title:	pyrazosulfuron_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426404
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_CONF79_water
S	1.863038	-1.469852	1.299998
O	1.860477	-0.613726	2.463809
O	2.440562	-2.789675	1.393138
O	1.424056	2.763242	-0.701314
O	0.457300	1.339520	0.724560
O	0.736123	-2.738814	-1.069999
O	-2.892674	0.964443	2.477906
O	-4.986777	0.800298	-1.656618
N	3.659033	-1.090266	-0.765893
N	0.278867	-1.583202	0.829627
N	4.065771	-0.207493	-1.667167
N	-1.284018	-1.750127	-0.886085
N	-2.094428	-0.426083	0.843051
N	-3.139839	-0.492988	-1.272350
C	2.632463	-0.611667	-0.039538
C	2.364917	0.670043	-0.504697
C	3.300938	0.854314	-1.526893
C	4.323935	-2.381439	-0.720187
C	1.317871	1.601390	-0.080410
C	-0.039497	-2.072980	-0.415143
C	0.423163	3.759349	-0.417675
C	-2.210270	-0.843574	-0.403564
C	0.754946	4.988429	-1.222225
C	-2.972853	0.485451	1.249131
C	-4.025177	0.396456	-0.844103
C	-3.989493	0.947070	0.430848
C	-1.843591	0.519217	3.335663
C	-5.044331	0.276074	-2.980971
H	3.439260	1.713897	-2.162156
H	-0.398945	-0.940219	1.265696
H	5.079379	-2.368791	-1.497269
H	3.620629	-3.182806	-0.922216
H	4.806505	-2.540222	0.238871
H	0.421235	3.981151	0.650640
H	-0.560516	3.368798	-0.684657
H	1.726249	5.399746	-0.948011
H	0.749134	4.785373	-2.292974
H	0.002841	5.751475	-1.023927
H	-4.707767	1.682343	0.762292
H	-1.999650	1.034515	4.279111
H	-1.889388	-0.555971	3.507216
H	-0.864093	0.791642	2.944639
H	-5.189499	-0.803570	-2.982149
H	-5.903577	0.751460	-3.445542
H	-4.148884	0.521124	-3.551216
H	-1.471078	-2.093031	-1.819215

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	1.767160
S1	N10	1.656410
S1	O2	1.444789
S1	O3	1.443656
O4	C21	1.440301
O4	C19	1.321627
O5	C19	1.207118
O6	C20	1.213984
O7	C27	1.426376
O7	C24	1.321268
O8	C28	1.425494
O8	C25	1.322098
N9	C18	1.453035
N9	C15	1.345546
N9	N11	1.325526
N10	C20	1.375024
N10	H30	1.031025
N11	C17	1.316085
N12	C22	1.382971
N12	C20	1.369253
N12	H46	1.011586
N13	C24	1.329446
N13	C22	1.319760
N14	C25	1.326020
N14	C22	1.319772
C15	C16	1.389509
C16	C19	1.464149
C16	C17	1.398204
C17	H29	1.077764
C18	H33	1.085301
C18	H32	1.085193
C18	H31	1.083841
C21	C23	1.505994
C21	H35	1.091528
C21	H34	1.091099
C23	H36	1.089864
C23	H37	1.089848
C23	H38	1.089598
C24	C26	1.384282
C25	C26	1.389226
C26	H39	1.080000
C27	H41	1.089751
C27	H42	1.089280
C27	H40	1.086269
C28	H45	1.089520
C28	H43	1.089361
C28	H44	1.086334

Solvation input


CPCM Dielectric	-0.04234198Eh
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	-1797.79992558	Eh
Nuclear Repulsion	3124.79433754	Eh
Electronic Energy	-4922.59426313	Eh
One Electron Energy	-8678.77051207	Eh
Two Electron Energy	3756.17624894	Eh
Potential Energy	-3589.16807142	Eh
Kinetic Energy	1791.36814584	Eh
Virial Ratio	2.00359043
Dispersion correction	-0.026342350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.80222	4.80143	-2.00080
y	16.59114	-14.55564	2.03551
z	-7.26462	5.66929	-1.59533
μ [Debye]			8.31116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79992558	Eh
Final Single Point Energy	-1797.82626793
CPCM Dielectric	-0.04234198	Eh
Nuclear Repulsion	3124.79433754	Eh
Dispersion correction	-0.026342350	Eh

Report data

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