cinosulfuron_CONF243_gas

Title:	cinosulfuron_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426877
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_CONF243_gas
S	-2.296284	-1.506449	-0.519974
O	-1.473815	1.312967	-0.593422
O	-2.998321	-2.701217	-0.124221
O	-1.986830	-1.254828	-1.910308
O	1.144116	3.597845	-1.551228
O	-1.466833	-1.608445	2.384995
O	3.019126	-0.847677	-1.989102
O	5.138986	-0.450135	1.952450
N	-0.790777	-1.463815	0.214011
N	0.729127	-1.293146	1.968579
N	2.962453	-0.879856	1.973674
N	1.813905	-1.057187	-0.074648
N	4.124892	-0.636829	-0.070021
C	-3.143916	-0.123292	0.186473
C	-2.648459	1.177392	0.032736
C	-4.328841	-0.357576	0.863011
C	-3.382374	2.236380	0.556780
C	-0.896444	2.594254	-0.724679
C	-5.055162	0.703214	1.378209
C	-4.577414	1.991984	1.217318
C	0.448098	2.394712	-1.412197
C	-0.598610	-1.475866	1.564949
C	1.871100	-1.070261	1.257741
C	0.761169	4.370070	-2.656801
C	2.972625	-0.849467	-0.679393
C	4.052462	-0.659076	1.250204
C	1.834165	-1.148070	-2.717682
C	6.353437	-0.195931	1.258770
H	-4.675463	-1.373060	0.989731
H	-3.033463	3.254815	0.459351
H	0.011595	-1.273741	-0.389642
H	-0.743873	3.060247	0.255357
H	-1.548501	3.250117	-1.313425
H	-5.980397	0.520481	1.905616
H	-5.134557	2.829357	1.616157
H	1.063390	1.731601	-0.799485
H	0.292038	1.897879	-2.380554
H	0.852559	-1.296620	2.970955
H	-0.265487	4.748901	-2.587750
H	1.430515	5.227594	-2.704807
H	0.849787	3.812321	-3.597230
H	1.043908	-0.418804	-2.537827
H	1.454035	-2.141338	-2.477895
H	2.119977	-1.115977	-3.764839
H	6.640611	-1.037941	0.629473
H	7.102070	-0.043105	2.030943
H	6.281182	0.694701	0.635045

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	1.769370
S1	N9	1.675441
S1	O4	1.446411
S1	O3	1.441162
O2	C18	1.411482
O2	C15	1.338000
O5	C24	1.401881
O5	C21	1.396889
O6	C22	1.201609
O7	C27	1.423094
O7	C25	1.310535
O8	C28	1.421514
O8	C26	1.310473
N9	C22	1.364590
N9	H31	1.021923
N10	C22	1.399710
N10	C23	1.363477
N10	H38	1.009953
N11	C26	1.326753
N11	C23	1.319040
N12	C23	1.333680
N12	C25	1.323441
N13	C26	1.322397
N13	C25	1.320708
C14	C15	1.400318
C14	C16	1.384428
C15	C17	1.390938
C16	C19	1.385008
C16	H29	1.080469
C17	C20	1.387141
C17	H30	1.080945
C18	C21	1.523250
C18	H33	1.096338
C18	H32	1.095855
C19	C20	1.383856
C19	H34	1.080560
C20	H35	1.081977
C21	H37	1.099506
C21	H36	1.092573
C24	H41	1.096970
C24	H39	1.096496
C24	H40	1.088888
C27	H42	1.090267
C27	H43	1.090219
C27	H44	1.085936
C28	H47	1.089715
C28	H45	1.089708
C28	H46	1.086305

Total SCF energy

	Value	Units
Total Energy	-1781.71805999	Eh
Nuclear Repulsion	3057.82893590	Eh
Electronic Energy	-4839.54699589	Eh
One Electron Energy	-8521.37313584	Eh
Two Electron Energy	3681.82613996	Eh
Potential Energy	-3557.07347919	Eh
Kinetic Energy	1775.35541920	Eh
Virial Ratio	2.00358387
Dispersion correction	-0.025704124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24599	-6.19297	1.05303
y	21.64862	-19.59433	2.05428
z	-11.04342	10.52892	-0.51451
μ [Debye]			6.01159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71805999	Eh
Final Single Point Energy	-1781.74376411
Nuclear Repulsion	3057.8289359	Eh
Dispersion correction	-0.025704124	Eh

Report data

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