cinosulfuron_CONF161_gas

Title:	cinosulfuron_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426891
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF161_gas
S	-2.169608	-1.537867	-0.220367
O	-1.801093	0.759019	1.575206
O	-1.953810	-2.061792	1.109389
O	-2.713578	-2.373553	-1.261689
O	0.502970	2.748195	2.013095
O	-1.181782	-0.136756	-2.709528
O	3.034739	-1.745851	1.696071
O	5.462385	-0.065484	-1.691983
N	-0.645605	-1.003609	-0.671917
N	0.993390	-0.183470	-2.109189
N	3.255671	-0.119202	-1.911282
N	1.954608	-0.998640	-0.156391
N	4.293039	-0.928664	0.052447
C	-3.132123	-0.055102	-0.161104
C	-2.873477	0.935382	0.796392
C	-4.189184	0.066597	-1.048263
C	-3.731192	2.030777	0.860090
C	-1.563663	1.605505	2.684943
C	-5.029906	1.164250	-0.980530
C	-4.798580	2.132695	-0.019243
C	-0.841103	2.903513	2.354146
C	-0.364252	-0.436182	-1.881109
C	2.103577	-0.449913	-1.361923
C	0.747050	2.396613	0.676107
C	3.082805	-1.212878	0.500966
C	4.311794	-0.386404	-1.152817
C	1.763327	-2.069058	2.249448
C	6.650385	-0.325088	-0.956179
H	-4.350657	-0.702810	-1.789308
H	-3.576881	2.817902	1.584293
H	0.126582	-1.195351	-0.029667
H	-0.946193	1.016913	3.364814
H	-2.499698	1.826641	3.210444
H	-5.854458	1.259232	-1.672371
H	-5.450438	2.993605	0.049582
H	-1.384028	3.464861	1.580143
H	-0.865252	3.513878	3.262232
H	1.182064	0.230873	-3.010674
H	0.514228	1.351152	0.463134
H	0.175283	3.019161	-0.023033
H	1.807357	2.559419	0.483141
H	1.235907	-2.812154	1.650723
H	1.131047	-1.186388	2.353836
H	1.970109	-2.482107	3.232247
H	6.766607	-1.387207	-0.741992
H	6.668170	0.222877	-0.014411
H	7.464493	0.011739	-1.591745

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	C14	1.768768
S1	N9	1.676876
S1	O3	1.445447
S1	O4	1.441744
O2	C18	1.415778
O2	C15	1.337035
O5	C24	1.403824
O5	C21	1.395339
O6	C22	1.201786
O7	C27	1.423790
O7	C25	1.309445
O8	C28	1.421318
O8	C26	1.310553
N9	C22	1.365019
N9	H31	1.022508
N10	C22	1.399670
N10	C23	1.364520
N10	H38	1.009927
N11	C26	1.327427
N11	C23	1.318516
N12	C23	1.332892
N12	C25	1.323195
N13	C26	1.321764
N13	C25	1.321595
C14	C15	1.401697
C14	C16	1.385366
C15	C17	1.392703
C16	C19	1.384284
C16	H29	1.080374
C17	C20	1.386698
C17	H30	1.080670
C18	C21	1.521954
C18	H33	1.095999
C18	H32	1.090841
C19	C20	1.384005
C19	H34	1.080533
C20	H35	1.082045
C21	H36	1.099527
C21	H37	1.094417
C24	H40	1.096941
C24	H39	1.092040
C24	H41	1.089951
C27	H43	1.090771
C27	H42	1.090337
C27	H44	1.085938
C28	H46	1.089729
C28	H45	1.089716
C28	H47	1.086356

Total SCF energy

	Value	Units
Total Energy	-1781.71684202	Eh
Nuclear Repulsion	3086.47383746	Eh
Electronic Energy	-4868.19067948	Eh
One Electron Energy	-8578.72288777	Eh
Two Electron Energy	3710.53220829	Eh
Potential Energy	-3557.07380797	Eh
Kinetic Energy	1775.35696595	Eh
Virial Ratio	2.00358231
Dispersion correction	-0.027494552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00953	-3.31886	0.69067
y	14.74804	-13.17442	1.57362
z	12.42660	-11.25486	1.17174
μ [Debye]			5.28685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71684202	Eh
Final Single Point Energy	-1781.74433657
Nuclear Repulsion	3086.47383746	Eh
Dispersion correction	-0.027494552	Eh

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