pyrazosulfuron_CONF42_gas

Title:	pyrazosulfuron_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426611
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_CONF42_gas
S	1.761291	-0.961590	1.411519
O	1.727262	0.181333	2.287787
O	2.238392	-2.238612	1.875546
O	2.094352	2.785474	-1.401712
O	0.677904	1.744674	-0.013488
O	0.653529	-2.743459	-0.679067
O	-3.098500	1.606489	1.897079
O	-5.685418	-0.451471	-1.362698
N	3.648332	-1.297009	-0.577501
N	0.208235	-1.111413	0.844495
N	4.226491	-0.698133	-1.608277
N	-1.424494	-1.868554	-0.624705
N	-2.239650	-0.116980	0.669690
N	-3.552078	-1.165775	-0.988260
C	2.677867	-0.535878	-0.039899
C	2.627995	0.637160	-0.779259
C	3.630285	0.465333	-1.743096
C	4.097619	-2.632682	-0.226500
C	1.692875	1.757420	-0.660485
C	-0.118340	-1.964440	-0.176408
C	1.265452	3.950457	-1.437456
C	-2.443124	-1.005141	-0.287585
C	1.491592	4.852003	-0.242667
C	-3.248409	0.701292	0.951720
C	-4.549796	-0.344906	-0.695017
C	-4.463081	0.635013	0.286318
C	-1.850228	1.694385	2.576408
C	-5.785911	-1.444118	-2.371103
H	3.923870	1.142983	-2.528021
H	-0.466165	-0.379645	1.095012
H	4.831289	-2.907932	-0.976088
H	3.264958	-3.328180	-0.245884
H	4.557297	-2.644522	0.757522
H	0.215188	3.664119	-1.516392
H	1.547225	4.457591	-2.359617
H	2.539360	5.137688	-0.154986
H	0.906342	5.764268	-0.362683
H	1.181528	4.376903	0.686236
H	-5.282570	1.298506	0.515564
H	-1.968350	2.498477	3.297512
H	-1.614433	0.771882	3.108924
H	-1.033822	1.933833	1.895863
H	-6.787133	-1.344296	-2.781877
H	-5.051460	-1.293288	-3.162784
H	-5.657799	-2.448098	-1.965497
H	-1.646953	-2.506890	-1.373694

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	1.768603
S1	N10	1.660104
S1	O2	1.440582
S1	O3	1.440046
O4	C21	1.430223
O4	C19	1.329472
O5	C19	1.203717
O6	C20	1.206366
O7	C27	1.423867
O7	C24	1.317406
O8	C28	1.418565
O8	C25	1.321662
N9	C18	1.452268
N9	C15	1.345414
N9	N11	1.324922
N10	C20	1.369872
N10	H30	1.026186
N11	C17	1.314264
N12	C20	1.384270
N12	C22	1.377221
N12	H46	1.008933
N13	C24	1.329174
N13	C22	1.321593
N14	C25	1.324862
N14	C22	1.321563
C15	C16	1.387501
C16	C19	1.464083
C16	C17	1.401104
C17	H29	1.077733
C18	H33	1.086160
C18	H32	1.085089
C18	H31	1.084397
C21	C23	1.513752
C21	H34	1.091455
C21	H35	1.089478
C23	H37	1.090481
C23	H36	1.089551
C23	H38	1.088449
C24	C26	1.386572
C25	C26	1.389525
C26	H39	1.079045
C27	H41	1.090956
C27	H42	1.089493
C27	H40	1.086512
C28	H44	1.090379
C28	H45	1.090369
C28	H43	1.086805

Total SCF energy

	Value	Units
Total Energy	-1797.78154652	Eh
Nuclear Repulsion	3081.47093868	Eh
Electronic Energy	-4879.25248519	Eh
One Electron Energy	-8591.47266821	Eh
Two Electron Energy	3712.22018302	Eh
Potential Energy	-3589.20447714	Eh
Kinetic Energy	1791.42293063	Eh
Virial Ratio	2.00354948
Dispersion correction	-0.025551381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.38294	4.05901	-1.32393
y	13.68164	-12.71248	0.96917
z	-5.32471	4.21703	-1.10768
μ [Debye]			5.03188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78154652	Eh
Final Single Point Energy	-1797.8070979
Nuclear Repulsion	3081.47093868	Eh
Dispersion correction	-0.025551381	Eh

Report data

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