rimsulfuron_CONF14_gas

Title:	rimsulfuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428696
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
rimsulfuron_CONF14_gas
S	-3.845996	1.822391	-1.304489
S	-0.334285	1.468409	-0.860569
O	-5.246133	1.888444	-0.904535
O	-3.125935	3.035558	-1.628347
O	-0.818599	1.425722	-2.213606
O	0.310256	2.634520	-0.308350
O	-0.615038	-1.452987	-1.256861
O	5.190683	-3.817498	1.338039
O	4.558875	0.780822	1.502759
N	-1.095080	0.489824	1.408742
N	0.774581	0.244525	-0.647842
N	1.424504	-1.975876	-0.440198
N	3.305235	-2.898381	0.442778
N	2.993665	-0.561641	0.528353
C	-3.002692	1.039951	0.092276
C	-3.746203	0.628098	-2.639173
C	-1.630375	0.950239	0.299857
C	-3.824801	0.590821	1.118854
C	-4.366747	-0.706126	-2.274754
C	-3.263733	0.085635	2.277126
C	-1.883960	0.065149	2.380240
C	0.442504	-1.072637	-0.818200
C	2.627003	-1.790026	0.203234
C	4.463501	-2.748522	1.068986
C	4.156347	-0.426350	1.157329
C	4.960889	-1.511511	1.464373
C	4.701130	-5.088619	0.941120
C	3.735058	1.896245	1.185774
H	-2.702162	0.534882	-2.923031
H	-4.282435	1.120162	-3.454994
H	-4.898277	0.650651	1.005472
H	-4.344758	-1.356575	-3.148279
H	-5.402956	-0.601139	-1.959198
H	-3.800901	-1.208129	-1.490393
H	-3.884733	-0.272488	3.085851
H	1.615491	0.450481	-0.098988
H	-1.392506	-0.302790	3.272728
H	1.184796	-2.939851	-0.616629
H	5.906239	-1.404452	1.973425
H	4.571100	-5.153115	-0.139456
H	3.750489	-5.323969	1.420456
H	5.454218	-5.804532	1.259114
H	2.759786	1.836116	1.670869
H	3.589398	2.002793	0.110006
H	4.265242	2.767430	1.559653

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	1.809510
S1	C16	1.793788
S1	O3	1.457638
S1	O4	1.447462
S2	C17	1.815196
S2	N11	1.665151
S2	O6	1.442288
S2	O5	1.437738
O7	C22	1.206435
O8	C27	1.418787
O8	C24	1.320565
O9	C28	1.422435
O9	C25	1.318565
N10	C21	1.321548
N10	C17	1.314591
N11	C22	1.369019
N11	H36	1.025080
N12	C22	1.386741
N12	C23	1.376426
N12	H38	1.008878
N13	C24	1.325207
N13	C23	1.321299
N14	C25	1.328813
N14	C23	1.322525
C15	C17	1.390824
C15	C18	1.389764
C16	C19	1.515925
C16	H30	1.093268
C16	H29	1.085949
C18	C20	1.382608
C18	H31	1.081104
C19	H34	1.089684
C19	H32	1.089318
C19	H33	1.088268
C20	C21	1.383772
C20	H35	1.080708
C21	H37	1.083255
C24	C26	1.390655
C25	C26	1.385330
C26	H39	1.079019
C27	H41	1.090354
C27	H40	1.090281
C27	H42	1.086643
C28	H43	1.090912
C28	H44	1.090801
C28	H45	1.086206

Total SCF energy

	Value	Units
Total Energy	-2140.59447584	Eh
Nuclear Repulsion	3246.28121939	Eh
Electronic Energy	-5386.87569523	Eh
One Electron Energy	-9394.79635925	Eh
Two Electron Energy	4007.92066402	Eh
Potential Energy	-4274.15912128	Eh
Kinetic Energy	2133.56464544	Eh
Virial Ratio	2.00329488
Dispersion correction	-0.026285269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78956	-0.64123	1.14834
y	-14.10528	11.25382	-2.85146
z	2.48136	-0.83548	1.64588
μ [Debye]			8.86298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.59447584	Eh
Final Single Point Energy	-2140.62076111
Nuclear Repulsion	3246.28121939	Eh
Dispersion correction	-0.026285269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License