cinosulfuron_CONF43_gas

Title:	cinosulfuron_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426844
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_CONF43_gas
S	-2.187607	-1.497553	-0.216711
O	-1.030629	0.989871	0.801862
O	-1.901552	-1.849732	1.158419
O	-2.982974	-2.365900	-1.046192
O	-0.241072	1.321065	3.661475
O	-1.295978	-0.554907	-2.941606
O	3.008703	-1.149864	1.632022
O	5.285181	0.341015	-1.940511
N	-0.665440	-1.308735	-0.883663
N	0.890648	-0.456190	-2.388696
N	3.113949	-0.051898	-2.174263
N	1.887756	-0.833029	-0.320403
N	4.189294	-0.413940	-0.101442
C	-2.897723	0.123731	-0.290200
C	-2.248569	1.219074	0.294637
C	-4.131660	0.268431	-0.900833
C	-2.885327	2.455957	0.275046
C	-0.245582	2.039097	1.333838
C	-4.756963	1.504130	-0.916475
C	-4.129807	2.586224	-0.324234
C	-0.553084	2.362092	2.785599
C	-0.446440	-0.766692	-2.119269
C	1.999271	-0.452124	-1.593288
C	-1.298298	0.436903	3.956061
C	3.015136	-0.793769	0.373162
C	4.172031	-0.057259	-1.373733
C	1.780751	-1.555961	2.230802
C	6.470249	0.367115	-1.156259
H	-4.595660	-0.587771	-1.369328
H	-2.427232	3.328100	0.719532
H	0.116105	-1.310295	-0.223074
H	-0.323660	2.943811	0.720191
H	0.783879	1.686607	1.255348
H	-5.720838	1.617621	-1.391485
H	-4.608234	3.556685	-0.327651
H	0.073878	3.218932	3.055718
H	-1.597019	2.686667	2.900258
H	1.048661	-0.123033	-3.328910
H	-1.563723	-0.214669	3.121208
H	-0.972433	-0.186265	4.788211
H	-2.198552	0.977080	4.273710
H	1.053798	-0.744774	2.251955
H	2.033930	-1.831749	3.250084
H	1.345619	-2.415732	1.721265
H	6.726601	-0.623460	-0.781480
H	6.376608	1.044731	-0.307876
H	7.251803	0.720464	-1.822951

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	1.771504
S1	N9	1.672564
S1	O3	1.448047
S1	O4	1.440373
O2	C18	1.414275
O2	C15	1.339100
O5	C24	1.409344
O5	C21	1.395796
O6	C22	1.201169
O7	C27	1.425243
O7	C25	1.308271
O8	C28	1.421309
O8	C26	1.311092
N9	C22	1.366929
N9	H31	1.023324
N10	C22	1.398859
N10	C23	1.364454
N10	H38	1.009933
N11	C26	1.326806
N11	C23	1.319174
N12	C23	1.333327
N12	C25	1.324220
N13	C25	1.322182
N13	C26	1.321455
C14	C15	1.401147
C14	C16	1.384345
C15	C17	1.391303
C16	C19	1.384991
C16	H29	1.080678
C17	C20	1.387385
C17	H30	1.080765
C18	C21	1.518714
C18	H32	1.095977
C18	H33	1.090963
C19	C20	1.383836
C19	H34	1.080541
C20	H35	1.081988
C21	H37	1.099225
C21	H36	1.095546
C24	H41	1.096882
C24	H39	1.091777
C24	H40	1.089495
C27	H44	1.090034
C27	H42	1.089464
C27	H43	1.085861
C28	H46	1.089810
C28	H45	1.089685
C28	H47	1.086352

Total SCF energy

	Value	Units
Total Energy	-1781.71844631	Eh
Nuclear Repulsion	3107.08056264	Eh
Electronic Energy	-4888.79900896	Eh
One Electron Energy	-8619.89963226	Eh
Two Electron Energy	3731.10062331	Eh
Potential Energy	-3557.07371516	Eh
Kinetic Energy	1775.35526885	Eh
Virial Ratio	2.00358417
Dispersion correction	-0.028136945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57960	-1.60807	0.97153
y	13.40982	-11.38488	2.02494
z	18.15053	-17.21729	0.93324
μ [Debye]			6.18195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71844631	Eh
Final Single Point Energy	-1781.74658326
Nuclear Repulsion	3107.08056264	Eh
Dispersion correction	-0.028136945	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License