pyrazosulfuron_CONF47_gas

Title:	pyrazosulfuron_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426606
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_CONF47_gas
S	1.815330	-0.811794	-1.424624
O	2.316723	-2.033306	-1.999221
O	1.812145	0.415653	-2.178745
O	2.009916	2.616267	1.782003
O	0.664609	1.727824	0.227272
O	0.629662	-2.799580	0.423995
O	-3.029314	1.791495	-1.848601
O	-5.734727	-0.572930	1.090422
N	3.628252	-1.349173	0.588818
N	0.241316	-1.019423	-0.940239
N	4.166184	-0.858423	1.695760
N	-1.448900	-1.924831	0.371624
N	-2.216795	-0.050464	-0.770721
N	-3.588738	-1.254333	0.725899
C	2.671820	-0.539448	0.098929
C	2.588539	0.550493	0.953556
C	3.557568	0.282747	1.929386
C	4.096044	-2.641442	0.119882
C	1.650010	1.673474	0.916500
C	-0.124435	-1.973282	-0.027823
C	1.174112	3.770592	1.900771
C	-2.454957	-1.028641	0.085480
C	1.453586	4.793251	0.820265
C	-3.214399	0.795850	-1.006020
C	-4.575293	-0.405322	0.478799
C	-4.452966	0.666895	-0.396498
C	-1.756964	1.942850	-2.469131
C	-5.870343	-1.653549	1.999157
H	3.819829	0.876283	2.789894
H	-0.426263	-0.268263	-1.147311
H	4.587628	-2.553216	-0.844530
H	3.266802	-3.336995	0.041624
H	4.806245	-2.989733	0.861644
H	1.408306	4.177277	2.883990
H	0.122769	3.477493	1.897715
H	0.858950	5.688020	1.007165
H	2.503066	5.086092	0.814431
H	1.191274	4.419215	-0.167711
H	-5.263728	1.352750	-0.587681
H	-0.966539	2.112884	-1.738826
H	-1.500262	1.076894	-3.080851
H	-1.849488	2.814294	-3.111443
H	-5.170696	-1.572464	2.831624
H	-6.888434	-1.594377	2.374798
H	-5.718432	-2.616289	1.510519
H	-1.698779	-2.635498	1.042760

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	1.768887
S1	N10	1.659897
S1	O3	1.440602
S1	O2	1.440017
O4	C21	1.430084
O4	C19	1.329468
O5	C19	1.203746
O6	C20	1.206470
O7	C27	1.423671
O7	C24	1.317387
O8	C28	1.418425
O8	C25	1.321538
N9	C18	1.452133
N9	C15	1.345514
N9	N11	1.324963
N10	C20	1.369717
N10	H30	1.026052
N11	C17	1.314254
N12	C20	1.384237
N12	C22	1.377384
N12	H46	1.008916
N13	C24	1.329220
N13	C22	1.321602
N14	C25	1.324828
N14	C22	1.321565
C15	C16	1.387550
C16	C19	1.464000
C16	C17	1.401053
C17	H29	1.077748
C18	H31	1.086061
C18	H32	1.085155
C18	H33	1.084391
C21	C23	1.513747
C21	H35	1.091439
C21	H34	1.089477
C23	H36	1.090475
C23	H37	1.089586
C23	H38	1.088488
C24	C26	1.386432
C25	C26	1.389517
C26	H39	1.079019
C27	H41	1.090861
C27	H40	1.089508
C27	H42	1.086527
C28	H43	1.090450
C28	H45	1.090281
C28	H44	1.086792

Total SCF energy

	Value	Units
Total Energy	-1797.78156071	Eh
Nuclear Repulsion	3081.51028658	Eh
Electronic Energy	-4879.29184729	Eh
One Electron Energy	-8591.55322313	Eh
Two Electron Energy	3712.26137584	Eh
Potential Energy	-3589.20570099	Eh
Kinetic Energy	1791.42414028	Eh
Virial Ratio	2.00354881
Dispersion correction	-0.025539231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.64452	4.26828	-1.37624
y	13.07885	-12.22613	0.85272
z	6.52394	-5.37577	1.14816
μ [Debye]			5.04497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78156071	Eh
Final Single Point Energy	-1797.80709994
Nuclear Repulsion	3081.51028658	Eh
Dispersion correction	-0.025539231	Eh

Report data

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