pyrazosulfuron_CONF24_gas

Title:	pyrazosulfuron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426630
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_CONF24_gas
S	1.809838	-0.832454	-1.437704
O	2.286049	-2.064390	-2.011486
O	1.816083	0.390322	-2.199267
O	2.111875	2.621711	1.727762
O	0.722542	1.735690	0.210878
O	0.611359	-2.799194	0.428568
O	-3.003833	1.817857	-1.857387
O	-5.749658	-0.544748	1.045680
N	3.634893	-1.389308	0.559038
N	0.239267	-1.013863	-0.933948
N	4.195185	-0.900103	1.655347
N	-1.460449	-1.908368	0.371714
N	-2.209672	-0.028407	-0.773726
N	-3.601808	-1.231312	0.704459
C	2.688385	-0.565211	0.073684
C	2.637126	0.533433	0.919438
C	3.613371	0.255796	1.885145
C	4.070712	-2.694730	0.096202
C	1.719230	1.673386	0.882955
C	-0.134861	-1.966014	-0.023725
C	1.303508	3.796363	1.837304
C	-2.460475	-1.008390	0.076909
C	1.584798	4.788741	0.729468
C	-3.202099	0.821136	-1.019166
C	-4.582923	-0.378789	0.447883
C	-4.447954	0.694265	-0.424533
C	-1.722619	1.967956	-2.459927
C	-5.897513	-1.626362	1.951381
H	3.897674	0.851434	2.737149
H	-0.423368	-0.258441	-1.142688
H	4.782484	-3.051162	0.832582
H	4.552220	-2.625117	-0.874773
H	3.226456	-3.373674	0.034036
H	1.565305	4.218615	2.806779
H	0.246305	3.526408	1.860286
H	2.639692	5.059777	0.699747
H	1.298708	4.397593	-0.245168
H	1.011281	5.699387	0.905090
H	-5.254675	1.382463	-0.624115
H	-1.804180	2.841456	-3.100873
H	-0.941874	2.133848	-1.718357
H	-1.459232	1.103333	-3.070671
H	-5.208569	-1.546238	2.792804
H	-6.920294	-1.567152	2.313823
H	-5.739424	-2.588565	1.463705
H	-1.718601	-2.618253	1.040473

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	1.768490
S1	N10	1.659329
S1	O3	1.440555
S1	O2	1.440024
O4	C21	1.430127
O4	C19	1.329357
O5	C19	1.203726
O6	C20	1.206483
O7	C27	1.423760
O7	C24	1.317337
O8	C28	1.418465
O8	C25	1.321429
N9	C18	1.451992
N9	C15	1.345579
N9	N11	1.324818
N10	C20	1.369332
N10	H30	1.026314
N11	C17	1.314312
N12	C20	1.384514
N12	C22	1.377288
N12	H46	1.008870
N13	C24	1.329239
N13	C22	1.321684
N14	C25	1.324845
N14	C22	1.321421
C15	C16	1.387424
C16	C19	1.464021
C16	C17	1.400973
C17	H29	1.077740
C18	H32	1.086043
C18	H33	1.085172
C18	H31	1.084398
C21	C23	1.513684
C21	H35	1.091367
C21	H34	1.089365
C23	H38	1.090432
C23	H36	1.089562
C23	H37	1.088467
C24	C26	1.386304
C25	C26	1.389522
C26	H39	1.079003
C27	H42	1.090850
C27	H41	1.089499
C27	H40	1.086493
C28	H43	1.090439
C28	H45	1.090254
C28	H44	1.086716

Total SCF energy

	Value	Units
Total Energy	-1797.78161235	Eh
Nuclear Repulsion	3079.11670898	Eh
Electronic Energy	-4876.89832132	Eh
One Electron Energy	-8586.76863028	Eh
Two Electron Energy	3709.87030896	Eh
Potential Energy	-3589.21000111	Eh
Kinetic Energy	1791.42838877	Eh
Virial Ratio	2.00354646
Dispersion correction	-0.025498184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.33796	3.98151	-1.35646
y	13.14326	-12.27192	0.87134
z	6.30231	-5.16768	1.13462
μ [Debye]			5.01100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78161235	Eh
Final Single Point Energy	-1797.80711053
Nuclear Repulsion	3079.11670898	Eh
Dispersion correction	-0.025498184	Eh

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