cinosulfuron_CONF26_gas

Title:	cinosulfuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426870
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_CONF26_gas
S	-2.029237	-1.224006	-0.144135
O	-0.768615	1.230112	0.877976
O	-1.750923	-1.511933	1.249051
O	-2.891008	-2.091126	-0.906444
O	-2.515712	1.489782	3.164006
O	-1.113760	-0.552056	-2.936781
O	3.226562	-1.272942	1.578522
O	5.508859	0.090421	-2.044622
N	-0.502681	-1.189372	-0.834656
N	1.083969	-0.571176	-2.423398
N	3.324607	-0.242863	-2.247176
N	2.099099	-0.957740	-0.367724
N	4.411752	-0.594031	-0.178256
C	-2.612190	0.434163	-0.335494
C	-1.948418	1.494798	0.283737
C	-3.764135	0.644156	-1.080630
C	-2.480682	2.773573	0.163147
C	-0.434742	1.846028	2.108827
C	-4.286965	1.918885	-1.189082
C	-3.641967	2.974963	-0.561361
C	-1.155342	1.198551	3.268594
C	-0.267103	-0.763938	-2.111364
C	2.203588	-0.594487	-1.646458
C	-3.341210	0.603739	3.869991
C	3.233158	-0.935572	0.310737
C	4.390565	-0.262939	-1.458542
C	1.998728	-1.683969	2.166384
C	6.701356	0.104098	-1.271856
H	-4.242462	-0.191386	-1.570865
H	-1.989702	3.618866	0.624791
H	0.291486	-1.230845	-0.192151
H	-0.623160	2.923711	2.092127
H	0.641803	1.709512	2.223360
H	-5.184510	2.088481	-1.766688
H	-4.040926	3.977221	-0.645579
H	-0.971184	0.116814	3.246043
H	-0.727175	1.583864	4.208071
H	1.241494	-0.275818	-3.376300
H	-3.228776	-0.425884	3.513868
H	-3.144318	0.621081	4.949514
H	-4.371743	0.915662	3.707660
H	1.602810	-2.582310	1.691894
H	1.239885	-0.902020	2.117707
H	2.229941	-1.899421	3.205601
H	6.933810	-0.882791	-0.872492
H	6.634436	0.807098	-0.441701
H	7.486134	0.417541	-1.954549

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	1.768043
S1	N9	1.675826
S1	O3	1.449596
S1	O4	1.440716
O2	C18	1.416269
O2	C15	1.347262
O5	C24	1.401761
O5	C21	1.395120
O6	C22	1.201264
O7	C27	1.422006
O7	C25	1.311923
O8	C28	1.421057
O8	C26	1.311081
N9	C22	1.366190
N9	H31	1.022367
N10	C22	1.399971
N10	C23	1.362984
N10	H38	1.009986
N11	C26	1.326127
N11	C23	1.319540
N12	C23	1.333428
N12	C25	1.321700
N13	C26	1.322574
N13	C25	1.320927
C14	C15	1.396061
C14	C16	1.387913
C15	C17	1.390364
C16	C19	1.382045
C16	H29	1.080397
C17	C20	1.383493
C17	H30	1.081063
C18	C21	1.511142
C18	H32	1.094158
C18	H33	1.091194
C19	C20	1.387572
C19	H34	1.080731
C20	H35	1.082027
C21	H37	1.102003
C21	H36	1.097533
C24	H40	1.097469
C24	H39	1.095257
C24	H41	1.088874
C27	H43	1.090714
C27	H42	1.090371
C27	H44	1.086209
C28	H46	1.089883
C28	H45	1.089714
C28	H47	1.086367

Total SCF energy

	Value	Units
Total Energy	-1781.71807729	Eh
Nuclear Repulsion	3089.55804530	Eh
Electronic Energy	-4871.27612260	Eh
One Electron Energy	-8585.51017361	Eh
Two Electron Energy	3714.23405102	Eh
Potential Energy	-3557.08427322	Eh
Kinetic Energy	1775.36619593	Eh
Virial Ratio	2.00357779
Dispersion correction	-0.027193166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56643	1.97641	1.40998
y	9.86801	-8.47367	1.39434
z	20.43880	-18.95006	1.48874
μ [Debye]			6.30272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71807729	Eh
Final Single Point Energy	-1781.74527046
Nuclear Repulsion	3089.5580453	Eh
Dispersion correction	-0.027193166	Eh

Report data

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