pyrazosulfuron_CONF14_gas

Title:	pyrazosulfuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426640
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_CONF14_gas
S	1.730190	-1.682096	0.853151
O	1.608890	-1.238033	2.217695
O	2.199749	-3.008277	0.545694
O	2.074268	3.005425	0.516533
O	0.682510	1.361071	1.126586
O	0.827023	-1.929030	-1.954441
O	-3.200763	0.296329	2.339481
O	-5.457396	0.589717	-1.706511
N	3.773320	-0.879819	-0.822535
N	0.226512	-1.447880	0.187909
N	4.396945	0.181912	-1.311986
N	-1.264698	-1.176140	-1.573962
N	-2.215433	-0.449862	0.419408
N	-3.358649	-0.301089	-1.640370
C	2.737423	-0.531645	-0.037987
C	2.690974	0.855520	-0.023201
C	3.763637	1.232964	-0.841912
C	4.244872	-2.192140	-1.227578
C	1.704839	1.731680	0.610435
C	0.001551	-1.552685	-1.159169
C	1.186427	3.998289	1.037809
C	-2.320418	-0.619439	-0.886942
C	0.047094	4.309774	0.089661
C	-3.254779	0.101782	1.037962
C	-4.388458	0.244371	-1.010243
C	-4.403447	0.479112	0.359325
C	-2.016774	-0.065782	3.043266
C	-5.451318	0.372825	-3.108297
H	4.083823	2.227535	-1.106047
H	-0.482229	-0.974824	0.759715
H	5.059745	-2.016487	-1.921337
H	3.448858	-2.743440	-1.718250
H	4.605708	-2.759187	-0.374548
H	1.815404	4.875791	1.182898
H	0.807877	3.689312	2.013640
H	-0.622492	3.459910	-0.031078
H	-0.538237	5.139208	0.488277
H	0.417881	4.606311	-0.891433
H	-5.248758	0.925219	0.860028
H	-2.207183	0.189163	4.082164
H	-1.815474	-1.135626	2.971517
H	-1.148145	0.487083	2.687628
H	-5.343120	-0.683750	-3.355382
H	-6.413487	0.731372	-3.464256
H	-4.652049	0.928011	-3.600609
H	-1.410204	-1.263678	-2.568487

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	1.769797
S1	N10	1.660859
S1	O2	1.440099
S1	O3	1.440060
O4	C21	1.430304
O4	C19	1.329557
O5	C19	1.203711
O6	C20	1.206440
O7	C27	1.424173
O7	C24	1.317087
O8	C28	1.418479
O8	C25	1.321621
N9	C18	1.452105
N9	C15	1.345297
N9	N11	1.325045
N10	C20	1.369748
N10	H30	1.026186
N11	C17	1.314062
N12	C20	1.384639
N12	C22	1.377119
N12	H46	1.008918
N13	C24	1.329346
N13	C22	1.321487
N14	C25	1.324799
N14	C22	1.321713
C15	C16	1.388021
C16	C19	1.463425
C16	C17	1.401199
C17	H29	1.077710
C18	H33	1.086004
C18	H32	1.085509
C18	H31	1.084515
C21	C23	1.514624
C21	H35	1.091335
C21	H34	1.089345
C23	H37	1.090627
C23	H38	1.089937
C23	H36	1.088665
C24	C26	1.386494
C25	C26	1.389620
C26	H39	1.079011
C27	H41	1.090979
C27	H42	1.089337
C27	H40	1.086537
C28	H45	1.090612
C28	H43	1.090463
C28	H44	1.086753

Total SCF energy

	Value	Units
Total Energy	-1797.78110011	Eh
Nuclear Repulsion	3097.98958633	Eh
Electronic Energy	-4895.77068644	Eh
One Electron Energy	-8624.44483056	Eh
Two Electron Energy	3728.67414412	Eh
Potential Energy	-3589.20310599	Eh
Kinetic Energy	1791.42200588	Eh
Virial Ratio	2.00354975
Dispersion correction	-0.025897175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.35827	7.01952	-1.33874
y	15.11323	-13.62115	1.49209
z	-2.95904	2.34198	-0.61706
μ [Debye]			5.33131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78110011	Eh
Final Single Point Energy	-1797.80699729
Nuclear Repulsion	3097.98958633	Eh
Dispersion correction	-0.025897175	Eh

Report data

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