pyrazosulfuron_CONF68_water

Title:	pyrazosulfuron_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426416
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_CONF68_water
S	1.940480	-0.622156	-1.393309
O	2.397988	-1.728706	-2.200964
O	2.016681	0.724392	-1.915567
O	0.830623	1.487007	0.729563
O	2.293033	2.304268	2.215675
O	0.691709	-2.718305	0.209983
O	-2.936301	1.909343	-2.016733
O	-5.540321	-0.203002	1.187352
N	3.717532	-1.592226	0.479303
N	0.346463	-0.835903	-1.000662
N	4.269536	-1.323995	1.652680
N	-1.342707	-1.744281	0.308535
N	-2.107062	0.110070	-0.870211
N	-3.433788	-0.976992	0.751811
C	2.785208	-0.674506	0.154242
C	2.748734	0.252169	1.187329
C	3.706135	-0.218147	2.089382
C	4.158483	-2.781805	-0.228769
C	1.948840	1.457410	1.424169
C	-0.053983	-1.828129	-0.146634
C	-0.006752	2.654808	0.829920
C	-2.331431	-0.818079	0.044602
C	0.506253	3.791071	-0.022245
C	-3.099411	0.965103	-1.105347
C	-4.408975	-0.111345	0.511727
C	-4.305093	0.904754	-0.430822
C	-1.733363	1.942472	-2.778995
C	-5.682583	-1.225046	2.171586
H	3.984808	0.204667	3.040982
H	-0.323287	-0.085632	-1.217073
H	3.322995	-3.445734	-0.424184
H	4.866021	-3.283965	0.421043
H	4.656483	-2.523225	-1.157928
H	-0.112738	2.950726	1.873551
H	-0.981972	2.316587	0.486465
H	1.428446	4.217387	0.369727
H	0.686844	3.472852	-1.049144
H	-0.243135	4.582157	-0.045242
H	-5.109718	1.598642	-0.624054
H	-0.861390	2.147346	-2.156066
H	-1.578172	1.016440	-3.332081
H	-1.853102	2.760776	-3.482976
H	-5.596838	-2.219708	1.735941
H	-4.952038	-1.116551	2.972398
H	-6.681161	-1.099164	2.580147
H	-1.596491	-2.463225	0.973520

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	1.763865
S1	N10	1.655521
S1	O3	1.446289
S1	O2	1.444324
O4	C21	1.440496
O4	C19	1.316724
O5	C19	1.209181
O6	C20	1.214762
O7	C27	1.424500
O7	C24	1.322429
O8	C28	1.426019
O8	C25	1.320914
N9	C18	1.452894
N9	C15	1.348000
N9	N11	1.324186
N10	C20	1.369026
N10	H30	1.028740
N11	C17	1.315686
N12	C22	1.380248
N12	C20	1.369313
N12	H46	1.011678
N13	C24	1.330837
N13	C22	1.322378
N14	C25	1.325886
N14	C22	1.319314
C15	C16	1.388282
C16	C19	1.465786
C16	C17	1.396966
C17	H29	1.077948
C18	H33	1.085451
C18	H31	1.084910
C18	H32	1.083988
C21	C23	1.510117
C21	H34	1.089939
C21	H35	1.087846
C23	H37	1.090137
C23	H38	1.089921
C23	H36	1.088957
C24	C26	1.382858
C25	C26	1.389837
C26	H39	1.079926
C27	H40	1.091032
C27	H41	1.089736
C27	H42	1.086070
C28	H44	1.089388
C28	H43	1.089262
C28	H45	1.086244

Solvation input


CPCM Dielectric	-0.04466282Eh
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	-1797.79779655	Eh
Nuclear Repulsion	3136.50211820	Eh
Electronic Energy	-4934.29991475	Eh
One Electron Energy	-8700.78481671	Eh
Two Electron Energy	3766.48490196	Eh
Potential Energy	-3589.16522543	Eh
Kinetic Energy	1791.36742888	Eh
Virial Ratio	2.00358964
Dispersion correction	-0.028446778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.24853	6.88447	-3.36407
y	9.29335	-9.10850	0.18485
z	1.31175	-1.15621	0.15554
μ [Debye]			8.57279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79779655	Eh
Final Single Point Energy	-1797.82624333
CPCM Dielectric	-0.04466282	Eh
Nuclear Repulsion	3136.5021182	Eh
Dispersion correction	-0.028446778	Eh

Report data

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