pyrazosulfuron_CONF51_gas

Title:	pyrazosulfuron_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426601
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_CONF51_gas
S	1.748044	-1.072898	1.296134
O	1.693461	-0.027221	2.285190
O	2.235714	-2.385338	1.632256
O	2.056424	2.940368	-1.126374
O	0.646728	1.748948	0.142441
O	0.676559	-2.638729	-0.980072
O	-3.142202	1.361150	2.024124
O	-5.690308	-0.366882	-1.450872
N	3.659685	-1.183795	-0.694051
N	0.201902	-1.179250	0.701390
N	4.242449	-0.476953	-1.651191
N	-1.414027	-1.801982	-0.846632
N	-2.257652	-0.209657	0.622878
N	-3.549065	-1.090111	-1.145458
C	2.672870	-0.492346	-0.095398
C	2.616995	0.748822	-0.712976
C	3.633025	0.687233	-1.675699
C	4.118681	-2.544474	-0.477355
C	1.665332	1.839114	-0.492501
C	-0.108100	-1.925955	-0.403867
C	1.215125	4.094019	-1.046763
C	-2.445335	-0.992361	-0.425284
C	1.425679	4.868244	0.236929
C	-3.277712	0.560910	0.986438
C	-4.558650	-0.318860	-0.769915
C	-4.489180	0.550128	0.312212
C	-1.894224	1.397418	2.708627
C	-5.770454	-1.237010	-2.568315
H	3.927946	1.444238	-2.383839
H	-0.486722	-0.490938	1.026393
H	4.560431	-2.656047	0.508451
H	4.868713	-2.731717	-1.237806
H	3.294356	-3.241791	-0.586219
H	0.168470	3.807083	-1.162349
H	1.496751	4.697184	-1.909177
H	0.836855	5.785627	0.206671
H	1.110542	4.298379	1.109018
H	2.471199	5.147950	0.362976
H	-5.318473	1.174404	0.606858
H	-1.085217	1.731527	2.059769
H	-2.027569	2.110773	3.517205
H	-1.636156	0.425623	3.131753
H	-5.620003	-2.278507	-2.283231
H	-6.773966	-1.111345	-2.966017
H	-5.040460	-0.978271	-3.335893
H	-1.624928	-2.361124	-1.659473

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	1.768815
S1	N10	1.659996
S1	O2	1.440365
S1	O3	1.439895
O4	C21	1.430046
O4	C19	1.329477
O5	C19	1.203676
O6	C20	1.206544
O7	C27	1.423836
O7	C24	1.317399
O8	C28	1.418529
O8	C25	1.321612
N9	C18	1.452268
N9	C15	1.345471
N9	N11	1.324899
N10	C20	1.369402
N10	H30	1.026452
N11	C17	1.314278
N12	C20	1.384505
N12	C22	1.377177
N12	H46	1.008875
N13	C24	1.329087
N13	C22	1.321550
N14	C25	1.324810
N14	C22	1.321524
C15	C16	1.387452
C16	C19	1.463902
C16	C17	1.401052
C17	H29	1.077728
C18	H31	1.086004
C18	H33	1.085179
C18	H32	1.084386
C21	C23	1.513811
C21	H34	1.091412
C21	H35	1.089440
C23	H36	1.090514
C23	H38	1.089603
C23	H37	1.088392
C24	C26	1.386489
C25	C26	1.389592
C26	H39	1.079011
C27	H42	1.090880
C27	H40	1.089559
C27	H41	1.086487
C28	H45	1.090419
C28	H43	1.090241
C28	H44	1.086736

Total SCF energy

	Value	Units
Total Energy	-1797.78144102	Eh
Nuclear Repulsion	3081.38738909	Eh
Electronic Energy	-4879.16883011	Eh
One Electron Energy	-8591.30805418	Eh
Two Electron Energy	3712.13922408	Eh
Potential Energy	-3589.20778218	Eh
Kinetic Energy	1791.42634116	Eh
Virial Ratio	2.00354751
Dispersion correction	-0.025550752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48353	4.15274	-1.33079
y	14.10190	-13.03609	1.06582
z	-3.94844	2.93846	-1.00997
μ [Debye]			5.03701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78144102	Eh
Final Single Point Energy	-1797.80699177
Nuclear Repulsion	3081.38738909	Eh
Dispersion correction	-0.025550752	Eh

Report data

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