nicosulfuron_CONF144_gas

Title:	nicosulfuron_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428760
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF144_gas
S	0.005156	-2.732064	-0.083032
O	-0.575407	-3.293333	-1.291571
O	-1.303279	-1.760763	0.453592
O	-3.444376	1.156430	0.541162
O	2.775324	-2.123103	0.652515
O	-0.367936	2.217672	-2.677890
O	3.831912	4.046968	-1.940621
N	-4.253270	-0.939762	0.832545
N	0.966568	-1.430738	-0.542921
N	-0.082370	-1.261893	2.319086
N	2.857004	-0.092415	-0.326652
N	1.205953	1.039225	-1.514225
N	3.339992	1.973492	-1.128836
C	-1.172793	-1.088858	1.611186
C	-2.216198	-0.231726	1.971265
C	-3.362615	0.052983	1.047012
C	-2.051526	0.484721	3.142366
C	-0.914267	0.292881	3.917242
C	0.042420	-0.591737	3.458331
C	-4.204568	-2.238971	1.457715
C	-5.297412	-0.769603	-0.150731
C	2.221971	-1.287558	-0.014873
C	2.434598	1.015504	-1.022749
C	0.847040	2.136534	-2.174509
C	2.970116	3.055023	-1.797062
C	1.708593	3.206275	-2.359032
C	-1.299533	1.177522	-2.409456
C	5.122089	3.909217	-1.367922
H	-2.812851	1.191024	3.447139
H	0.585712	-0.659177	-1.102730
H	0.953961	-0.770132	4.015550
H	-3.849548	-3.005690	0.766255
H	-3.561387	-2.235916	2.333316
H	-5.205707	-2.517745	1.790959
H	-6.280295	-0.892010	0.309168
H	-5.197274	-1.514298	-0.943825
H	-5.239887	0.220944	-0.589030
H	3.799121	-0.029594	0.027899
H	1.416195	4.096110	-2.894507
H	-0.965859	0.219492	-2.812107
H	-2.217398	1.471278	-2.910590
H	-1.499883	1.080056	-1.342571
H	5.651726	4.825129	-1.615903
H	5.659773	3.055184	-1.780262
H	5.074394	3.798937	-0.284182
H	-0.770246	0.828662	4.844186

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	O3	1.715632
S1	N9	1.682041
S1	O2	1.453493
O3	C14	1.344807
O4	C16	1.216620
O5	C22	1.204052
O6	C27	1.421915
O6	C24	1.317628
O7	C28	1.418279
O7	C25	1.321838
N8	C21	1.444305
N8	C20	1.442620
N8	C16	1.350853
N9	C22	1.369442
N9	H30	1.026520
N10	C19	1.327615
N10	C14	1.311520
N11	C22	1.388827
N11	C23	1.374941
N11	H38	1.008582
N12	C24	1.329993
N12	C23	1.323510
N13	C25	1.324026
N13	C23	1.322397
C14	C15	1.397507
C15	C16	1.499858
C15	C17	1.382711
C17	C18	1.389458
C17	H29	1.082297
C18	C19	1.381448
C18	H46	1.080291
C19	H31	1.083155
C20	H32	1.091794
C20	H34	1.091350
C20	H33	1.086448
C21	H36	1.092518
C21	H35	1.092039
C21	H37	1.084711
C24	C26	1.385882
C25	C26	1.389290
C26	H39	1.078905
C27	H40	1.091461
C27	H42	1.089901
C27	H41	1.086234
C28	H45	1.090380
C28	H44	1.090184
C28	H43	1.086694

Total SCF energy

	Value	Units
Total Energy	-1760.65514428	Eh
Nuclear Repulsion	2986.10136512	Eh
Electronic Energy	-4746.75650940	Eh
One Electron Energy	-8349.30337890	Eh
Two Electron Energy	3602.54686951	Eh
Potential Energy	-3515.17525995	Eh
Kinetic Energy	1754.52011567	Eh
Virial Ratio	2.00349670
Dispersion correction	-0.025106831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.30771	12.89638	-0.41133
y	7.63446	-6.58077	1.05369
z	1.56874	-0.73310	0.83564
μ [Debye]			3.57460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65514428	Eh
Final Single Point Energy	-1760.68025111
Nuclear Repulsion	2986.10136512	Eh
Dispersion correction	-0.025106831	Eh

Report data

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