cinosulfuron_CONF163_gas

Title:	cinosulfuron_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426889
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_CONF163_gas
S	-2.367420	-1.628842	-0.175743
O	-1.525089	0.874545	1.114781
O	-2.069376	-2.003339	1.189207
O	-3.074419	-2.528777	-1.051379
O	1.090333	2.564281	2.838626
O	-1.493925	-0.476760	-2.839328
O	2.874458	-1.525974	1.588292
O	5.022482	0.669885	-1.691791
N	-0.852333	-1.293339	-0.810777
N	0.689669	-0.352914	-2.278641
N	2.887109	0.154850	-2.001513
N	1.730520	-0.989783	-0.299590
N	3.989448	-0.425313	0.007972
C	-3.193128	-0.064960	-0.224938
C	-2.690573	1.036751	0.479198
C	-4.367380	0.031280	-0.952137
C	-3.408273	2.227968	0.452891
C	-0.913897	1.977611	1.751218
C	-5.075670	1.221053	-0.972044
C	-4.592228	2.308235	-0.265255
C	0.432548	1.487796	2.243967
C	-0.641972	-0.709109	-2.025043
C	1.803300	-0.401578	-1.494613
C	2.370417	2.227460	3.295335
C	2.852603	-0.972193	0.400349
C	3.943295	0.111554	-1.200630
C	1.707712	-2.197613	2.053244
C	6.203808	0.670301	-0.901604
H	-4.719119	-0.826218	-1.507392
H	-3.056115	3.099105	0.987208
H	-0.057881	-1.386861	-0.175038
H	-1.522157	2.335245	2.589110
H	-0.774781	2.807890	1.049902
H	-5.991874	1.296133	-1.539948
H	-5.136252	3.243398	-0.272510
H	0.287588	0.658904	2.953154
H	1.001483	1.089310	1.391404
H	0.826174	0.095346	-3.173343
H	3.020533	1.875354	2.483947
H	2.815185	3.120635	3.730980
H	2.342970	1.444542	4.063354
H	1.969681	-2.592865	3.030256
H	1.427251	-3.019770	1.394624
H	0.856481	-1.524114	2.154745
H	6.062496	1.214283	0.032141
H	6.956620	1.169067	-1.505375
H	6.531651	-0.342124	-0.667193

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	1.769164
S1	N9	1.676699
S1	O3	1.446432
S1	O4	1.440996
O2	C18	1.412573
O2	C15	1.337397
O5	C24	1.400231
O5	C21	1.394676
O6	C22	1.201195
O7	C27	1.424281
O7	C25	1.310862
O8	C28	1.421241
O8	C26	1.310579
N9	C22	1.363825
N9	H31	1.021795
N10	C22	1.401590
N10	C23	1.362807
N10	H38	1.009981
N11	C26	1.326204
N11	C23	1.319546
N12	C23	1.333927
N12	C25	1.322609
N13	C26	1.323282
N13	C25	1.321156
C14	C15	1.400763
C14	C16	1.384539
C15	C17	1.390965
C16	C19	1.384785
C16	H29	1.080431
C17	C20	1.387057
C17	H30	1.080921
C18	C21	1.515135
C18	H33	1.095701
C18	H32	1.095420
C19	C20	1.383919
C19	H34	1.080547
C20	H35	1.081917
C21	H36	1.100464
C21	H37	1.099701
C24	H39	1.097716
C24	H41	1.097072
C24	H40	1.088745
C27	H44	1.090182
C27	H43	1.090129
C27	H42	1.086004
C28	H45	1.089846
C28	H47	1.089694
C28	H46	1.086293

Total SCF energy

	Value	Units
Total Energy	-1781.72018714	Eh
Nuclear Repulsion	3087.15299797	Eh
Electronic Energy	-4868.87318511	Eh
One Electron Energy	-8579.80572520	Eh
Two Electron Energy	3710.93254009	Eh
Potential Energy	-3557.07725944	Eh
Kinetic Energy	1775.35707230	Eh
Virial Ratio	2.00358413
Dispersion correction	-0.026934339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.10309	-10.50382	1.59927
y	13.34985	-11.88393	1.46592
z	16.55822	-15.50551	1.05271
μ [Debye]			6.12926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72018714	Eh
Final Single Point Energy	-1781.74712148
Nuclear Repulsion	3087.15299797	Eh
Dispersion correction	-0.026934339	Eh

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