pyrazosulfuron_CONF57_gas

Title:	pyrazosulfuron_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426595
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_CONF57_gas
S	1.798683	-0.920717	-1.488297
O	2.264148	-2.190763	-1.982261
O	1.803958	0.249023	-2.328883
O	2.159861	2.752390	1.408982
O	0.740811	1.772998	-0.014594
O	0.609737	-2.760959	0.504708
O	-3.019156	1.727023	-2.007415
O	-5.747787	-0.476207	1.033702
N	3.629595	-1.352458	0.534900
N	0.230144	-1.060741	-0.960456
N	4.198536	-0.792024	1.591770
N	-1.460127	-1.870571	0.413260
N	-2.216879	-0.056207	-0.828255
N	-3.600845	-1.179272	0.719292
C	2.688773	-0.556097	-0.004749
C	2.650191	0.599983	0.761015
C	3.625845	0.381452	1.742358
C	4.057146	-2.688396	0.158887
C	1.745295	1.745414	0.647489
C	-0.138565	-1.954490	0.009439
C	1.349807	3.930204	1.438775
C	-2.462601	-0.989019	0.075055
C	2.011764	4.920072	2.366785
C	-3.211603	0.777975	-1.114525
C	-4.583931	-0.342519	0.421975
C	-4.454168	0.682601	-0.507002
C	-1.740482	1.845788	-2.622917
C	-5.892793	-1.509959	1.993906
H	3.917730	1.033403	2.549438
H	-0.428610	-0.313255	-1.205473
H	4.537204	-2.684928	-0.815386
H	3.209162	-3.365295	0.142626
H	4.768562	-2.999188	0.916069
H	0.343578	3.680212	1.783580
H	1.256421	4.339180	0.430185
H	2.092293	4.527795	3.380194
H	3.009803	5.187373	2.021152
H	1.417500	5.832539	2.408788
H	-5.262792	1.358345	-0.738904
H	-0.957534	2.054484	-1.894776
H	-1.477806	0.948665	-3.185343
H	-1.826497	2.681905	-3.311362
H	-5.742151	-2.496288	1.554141
H	-5.197542	-1.390716	2.825534
H	-6.912753	-1.428423	2.360150
H	-1.713409	-2.542494	1.121941

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	1.768084
S1	N10	1.660885
S1	O3	1.440453
S1	O2	1.440026
O4	C21	1.429798
O4	C19	1.328810
O5	C19	1.203371
O6	C20	1.206499
O7	C27	1.424063
O7	C24	1.317187
O8	C28	1.418331
O8	C25	1.321606
N9	C18	1.452211
N9	C15	1.345570
N9	N11	1.324671
N10	C20	1.369463
N10	H30	1.026024
N11	C17	1.314419
N12	C20	1.384428
N12	C22	1.377124
N12	H46	1.008891
N13	C24	1.329393
N13	C22	1.321547
N14	C25	1.324768
N14	C22	1.321680
C15	C16	1.387229
C16	C19	1.464151
C16	C17	1.400961
C17	H29	1.077782
C18	H31	1.086129
C18	H32	1.085142
C18	H33	1.084449
C21	C23	1.509711
C21	H34	1.092650
C21	H35	1.092353
C23	H38	1.089729
C23	H36	1.089662
C23	H37	1.089492
C24	C26	1.386416
C25	C26	1.389499
C26	H39	1.079019
C27	H41	1.090941
C27	H40	1.089381
C27	H42	1.086484
C28	H44	1.090504
C28	H43	1.090381
C28	H45	1.086785

Total SCF energy

	Value	Units
Total Energy	-1797.78218458	Eh
Nuclear Repulsion	3063.72328961	Eh
Electronic Energy	-4861.50547419	Eh
One Electron Energy	-8555.97931845	Eh
Two Electron Energy	3694.47384426	Eh
Potential Energy	-3589.20531777	Eh
Kinetic Energy	1791.42313319	Eh
Virial Ratio	2.00354972
Dispersion correction	-0.025014526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.40790	3.10635	-1.30155
y	13.70405	-12.74491	0.95915
z	9.96688	-8.77397	1.19291
μ [Debye]			5.10708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78218458	Eh
Final Single Point Energy	-1797.8071991
Nuclear Repulsion	3063.72328961	Eh
Dispersion correction	-0.025014526	Eh

Report data

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