cinosulfuron_CONF255_gas

Title:	cinosulfuron_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426873
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_CONF255_gas
S	-2.311835	-1.578434	-0.132568
O	-1.431101	1.085540	0.879341
O	-1.982978	-1.936910	1.229978
O	-3.007863	-2.504452	-0.991010
O	0.909208	1.254879	2.598068
O	-1.486342	-0.283526	-2.764860
O	2.866306	-1.590220	1.582059
O	5.062683	0.715741	-1.591306
N	-0.820969	-1.209959	-0.789973
N	0.702077	-0.180317	-2.209847
N	2.913506	0.272482	-1.917871
N	1.736347	-0.927888	-0.270810
N	4.010500	-0.447094	0.050669
C	-3.207146	-0.052135	-0.151860
C	-2.698344	1.111311	0.440787
C	-4.482284	-0.075320	-0.692124
C	-3.522330	2.232027	0.506354
C	-0.869877	2.285500	1.368846
C	-5.289559	1.047829	-0.628783
C	-4.804926	2.190761	-0.019734
C	0.618145	2.139547	1.559628
C	-0.627646	-0.556260	-1.970024
C	1.819536	-0.287159	-1.435752
C	2.224890	1.382080	3.066954
C	2.857911	-0.978126	0.426609
C	3.971706	0.155691	-1.125756
C	1.644422	-2.147186	2.069226
C	6.247362	0.639286	-0.810793
H	-4.839527	-0.978200	-1.166158
H	-3.182283	3.146726	0.969799
H	-0.020647	-1.297455	-0.157248
H	-1.339499	2.571471	2.316654
H	-1.027676	3.100262	0.652533
H	-6.284201	1.024920	-1.050453
H	-5.425246	3.074727	0.047357
H	1.091780	1.830153	0.616169
H	0.997112	3.149360	1.781420
H	0.837601	0.304258	-3.085316
H	2.973493	1.229137	2.280682
H	2.402853	2.370141	3.510724
H	2.380940	0.627231	3.835313
H	0.881424	-1.381516	2.206116
H	1.892417	-2.589247	3.029747
H	1.264271	-2.923352	1.404810
H	6.124130	1.124244	0.157530
H	7.008305	1.159172	-1.386053
H	6.553993	-0.393052	-0.644129

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	1.769617
S1	N9	1.670520
S1	O3	1.446784
S1	O4	1.441835
O2	C18	1.412265
O2	C15	1.341230
O5	C24	1.402517
O5	C21	1.394888
O6	C22	1.201460
O7	C27	1.428476
O7	C25	1.307591
O8	C28	1.420743
O8	C26	1.311725
N9	C22	1.362797
N9	H31	1.023969
N10	C22	1.402502
N10	C23	1.363581
N10	H38	1.009765
N11	C26	1.326979
N11	C23	1.320003
N12	C23	1.332120
N12	C25	1.321674
N13	C25	1.323551
N13	C26	1.322434
C14	C15	1.401327
C14	C16	1.385063
C15	C17	1.392572
C16	C19	1.384619
C16	H29	1.080520
C17	C20	1.386912
C17	H30	1.080318
C18	C21	1.507285
C18	H33	1.096286
C18	H32	1.095748
C19	C20	1.382788
C19	H34	1.080575
C20	H35	1.081986
C21	H37	1.101149
C21	H36	1.100077
C24	H40	1.097664
C24	H39	1.096367
C24	H41	1.088358
C27	H44	1.090136
C27	H42	1.089567
C27	H43	1.086057
C28	H45	1.089963
C28	H47	1.089734
C28	H46	1.086388

Total SCF energy

	Value	Units
Total Energy	-1781.71970142	Eh
Nuclear Repulsion	3127.86123824	Eh
Electronic Energy	-4909.58093966	Eh
One Electron Energy	-8661.65885271	Eh
Two Electron Energy	3752.07791305	Eh
Potential Energy	-3557.07592861	Eh
Kinetic Energy	1775.35622719	Eh
Virial Ratio	2.00358434
Dispersion correction	-0.028403159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.68741	-10.11849	1.56892
y	14.77019	-12.59564	2.17455
z	14.98749	-13.94699	1.04050
μ [Debye]			7.31086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71970142	Eh
Final Single Point Energy	-1781.74810458
Nuclear Repulsion	3127.86123824	Eh
Dispersion correction	-0.028403159	Eh

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