cinosulfuron_CONF2_water

Title:	cinosulfuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426727
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_CONF2_water
S	-2.342084	-1.663257	0.550787
O	-1.328920	0.375581	-1.255923
O	-3.022948	-2.253097	1.685775
O	-2.227232	-2.428263	-0.677162
O	0.977327	2.008772	-0.488102
O	-1.218496	-0.088427	2.801971
O	2.495018	-1.735151	-1.958738
O	5.088130	0.779575	0.717855
N	-0.761584	-1.353979	0.969591
N	0.913433	-0.173923	2.060575
N	3.045839	0.276452	1.407311
N	1.666384	-1.053562	0.046226
N	3.813796	-0.466310	-0.699638
C	-3.074402	-0.097841	0.214904
C	-2.500802	0.755332	-0.740004
C	-4.276974	0.213591	0.834458
C	-3.184867	1.921454	-1.074098
C	-0.600006	1.241175	-2.121857
C	-4.940742	1.379774	0.498405
C	-4.392487	2.217860	-0.461352
C	0.022491	2.428239	-1.429258
C	-0.424796	-0.509294	1.988651
C	1.903892	-0.320260	1.128855
C	1.503798	3.102718	0.224923
C	2.645112	-1.070679	-0.838336
C	3.957785	0.171178	0.447418
C	1.277455	-2.449277	-2.184815
C	6.153006	0.724360	-0.232620
H	-4.698762	-0.452309	1.573625
H	-2.796083	2.604806	-1.815242
H	-0.042940	-1.521815	0.250941
H	-1.229086	1.589935	-2.944830
H	0.176617	0.612585	-2.556795
H	-5.877599	1.626582	0.976622
H	-4.906938	3.126961	-0.741905
H	0.480994	3.045752	-2.214673
H	-0.740780	3.056364	-0.951250
H	1.149928	0.414988	2.849078
H	1.975665	3.837448	-0.437884
H	0.731895	3.620619	0.806516
H	2.259512	2.731803	0.914283
H	1.099797	-3.192172	-1.408408
H	1.407866	-2.953194	-3.137550
H	0.424113	-1.775365	-2.255174
H	6.968614	1.286914	0.211691
H	5.869274	1.185972	-1.176993
H	6.476272	-0.300272	-0.409706

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	1.760578
S1	N9	1.664040
S1	O4	1.451304
S1	O3	1.449029
O2	C18	1.424925
O2	C15	1.335549
O5	C24	1.407940
O5	C21	1.404791
O6	C22	1.211849
O7	C27	1.429527
O7	C25	1.311241
O8	C28	1.428430
O8	C26	1.311855
N9	C22	1.365797
N9	H31	1.030085
N10	C22	1.381486
N10	C23	1.367672
N10	H38	1.012167
N11	C26	1.328203
N11	C23	1.318198
N12	C23	1.328995
N12	C25	1.319337
N13	C25	1.322997
N13	C26	1.320175
C14	C15	1.403129
C14	C16	1.388170
C15	C17	1.392625
C16	C19	1.383294
C16	H29	1.080600
C17	C20	1.386240
C17	H30	1.080471
C18	C21	1.508747
C18	H32	1.093005
C18	H33	1.089697
C19	C20	1.387121
C19	H34	1.080420
C20	H35	1.081589
C21	H36	1.099283
C21	H37	1.098005
C24	H40	1.096497
C24	H39	1.096266
C24	H41	1.088071
C27	H44	1.089633
C27	H42	1.089157
C27	H43	1.085653
C28	H47	1.088913
C28	H46	1.088774
C28	H45	1.085862

Solvation input


CPCM Dielectric	-0.05676337Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75122132	Eh
Nuclear Repulsion	3180.37222442	Eh
Electronic Energy	-4962.12344575	Eh
One Electron Energy	-8767.98947161	Eh
Two Electron Energy	3805.86602586	Eh
Potential Energy	-3557.05414190	Eh
Kinetic Energy	1775.30292058	Eh
Virial Ratio	2.00363223
Dispersion correction	-0.029720293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.47938	-6.66481	1.81457
y	17.82893	-14.45310	3.37583
z	-12.82140	10.07108	-2.75032
μ [Debye]			11.99050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75122132	Eh
Final Single Point Energy	-1781.78094162
CPCM Dielectric	-0.05676337	Eh
Nuclear Repulsion	3180.37222442	Eh
Dispersion correction	-0.029720293	Eh

Report data

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