pyrazosulfuron_CONF81_water

Title:	pyrazosulfuron_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426401
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_CONF81_water
S	1.863695	-1.527685	1.243455
O	1.856933	-0.744223	2.457546
O	2.429602	-2.856118	1.262817
O	1.370045	2.758802	-0.643430
O	0.489671	1.328202	0.832784
O	0.762176	-2.626205	-1.219920
O	-2.914214	0.800610	2.545867
O	-4.972788	0.918789	-1.610511
N	3.692372	-1.037084	-0.766844
N	0.285579	-1.599597	0.747691
N	4.099464	-0.115488	-1.628681
N	-1.265510	-1.663986	-0.985410
N	-2.094221	-0.463412	0.823143
N	-3.123705	-0.389927	-1.299274
C	2.650722	-0.599104	-0.036806
C	2.371816	0.695679	-0.456920
C	3.318552	0.929951	-1.459230
C	4.366404	-2.324951	-0.768788
C	1.314150	1.602697	-0.005990
C	-0.021920	-2.009820	-0.528289
C	0.364333	3.741562	-0.331428
C	-2.199175	-0.795542	-0.450032
C	0.639310	4.962346	-1.169593
C	-2.982865	0.410947	1.285077
C	-4.017045	0.464183	-0.818247
C	-3.995318	0.924113	0.492627
C	-1.888771	0.271346	3.384550
C	-5.010114	0.488445	-2.969775
H	3.456409	1.815615	-2.057674
H	-0.400839	-0.994761	1.223126
H	4.827673	-2.528261	0.192302
H	5.139380	-2.268600	-1.526487
H	3.673538	-3.119630	-1.025858
H	0.405900	3.981222	0.732310
H	-0.623036	3.330109	-0.549037
H	1.614281	5.394878	-0.945345
H	0.590348	4.740737	-2.235656
H	-0.116908	5.715869	-0.951262
H	-4.721727	1.628888	0.869709
H	-2.062476	0.702406	4.366380
H	-1.946517	-0.814424	3.459097
H	-0.897583	0.567440	3.041932
H	-5.154588	-0.588435	-3.047930
H	-5.862417	0.995724	-3.412839
H	-4.105824	0.772124	-3.506925
H	-1.440332	-1.939766	-1.942955

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	1.766562
S1	N10	1.655718
S1	O2	1.444948
S1	O3	1.444078
O4	C21	1.440354
O4	C19	1.321375
O5	C19	1.207748
O6	C20	1.213709
O7	C27	1.426549
O7	C24	1.321417
O8	C28	1.426250
O8	C25	1.322041
N9	C18	1.453590
N9	C15	1.345294
N9	N11	1.325830
N10	C20	1.375123
N10	H30	1.031036
N11	C17	1.315857
N12	C22	1.382952
N12	C20	1.369334
N12	H46	1.011687
N13	C24	1.329502
N13	C22	1.319962
N14	C25	1.326253
N14	C22	1.319277
C15	C16	1.389513
C16	C19	1.464472
C16	C17	1.398506
C17	H29	1.077748
C18	H31	1.085264
C18	H33	1.085202
C18	H32	1.083870
C21	C23	1.506136
C21	H35	1.091579
C21	H34	1.091194
C23	H37	1.089953
C23	H36	1.089926
C23	H38	1.089647
C24	C26	1.384333
C25	C26	1.389388
C26	H39	1.080078
C27	H41	1.089857
C27	H42	1.089730
C27	H40	1.086267
C28	H45	1.089378
C28	H43	1.089335
C28	H44	1.086305

Solvation input


CPCM Dielectric	-0.04293896Eh
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	-1797.79986942	Eh
Nuclear Repulsion	3125.98704136	Eh
Electronic Energy	-4923.78691077	Eh
One Electron Energy	-8681.16665320	Eh
Two Electron Energy	3757.37974242	Eh
Potential Energy	-3589.16026789	Eh
Kinetic Energy	1791.36039847	Eh
Virial Ratio	2.00359474
Dispersion correction	-0.026361427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11455	5.07244	-2.04211
y	16.60138	-14.53897	2.06241
z	-6.90112	5.36255	-1.53857
μ [Debye]			8.34970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79986942	Eh
Final Single Point Energy	-1797.82623084
CPCM Dielectric	-0.04293896	Eh
Nuclear Repulsion	3125.98704136	Eh
Dispersion correction	-0.026361427	Eh

Report data

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