propyrisulfuron_CONF51_gas

Title:	propyrisulfuron_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427981
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF51_gas
Cl	-2.363640	-1.526831	1.547353
S	-1.069512	-0.584288	-1.524811
O	-0.831861	0.171035	-2.720824
O	-1.575908	-1.936088	-1.562093
O	0.719349	1.473365	-0.288529
O	2.005201	-4.613088	0.578079
O	5.512805	-2.351832	2.616744
N	-2.408871	1.666999	-0.565832
N	-2.160411	2.457862	-1.594954
N	-3.165022	0.991963	1.423687
N	0.341103	-0.742027	-0.638371
N	2.196511	-0.013203	0.552256
N	2.081615	-2.333895	0.540039
N	3.854812	-1.177557	1.581724
C	-2.063515	0.347619	-0.437819
C	-2.571441	3.688146	-1.489400
C	-2.254370	4.604328	-2.630393
C	-3.074387	2.012733	0.585815
C	-1.026189	5.479673	-2.353664
C	-3.265135	4.173884	-0.345464
C	-3.528547	3.336139	0.691568
C	-2.548372	-0.008776	0.808611
C	0.269938	4.688015	-2.264099
C	1.046835	0.320705	-0.151761
C	2.725136	-1.234521	0.897925
C	2.619519	-3.492693	0.905350
C	4.382170	-2.340449	1.933972
C	3.803260	-3.565612	1.620928
C	0.784910	-4.539471	-0.148260
C	6.114495	-1.111529	2.952055
H	-2.083828	4.004455	-3.525398
H	-3.120359	5.241982	-2.826570
H	-1.181668	6.051749	-1.433791
H	-0.951904	6.217368	-3.156228
H	-3.585234	5.206575	-0.321904
H	-4.060345	3.643014	1.580511
H	0.448276	4.124792	-3.180800
H	1.118198	5.356125	-2.113993
H	0.266578	3.968651	-1.446520
H	2.716221	0.782886	0.889624
H	4.242975	-4.505300	1.917253
H	0.458684	-5.567476	-0.277706
H	0.922219	-4.084350	-1.130092
H	0.016964	-3.985859	0.393824
H	7.017250	-1.363465	3.502018
H	5.463669	-0.503124	3.580611
H	6.377941	-0.535702	2.064524
H	0.656769	-1.686191	-0.394404

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.698339
S2	C15	1.742999
S2	N11	1.673467
S2	O4	1.444019
S2	O3	1.434377
O5	C24	1.206059
O6	C29	1.422005
O6	C26	1.319006
O7	C30	1.418737
O7	C27	1.320849
N8	C18	1.374312
N8	C15	1.369825
N8	N9	1.321472
N9	C16	1.301417
N10	C22	1.326670
N10	C18	1.323713
N11	C24	1.365374
N11	H48	1.024993
N12	C24	1.388845
N12	C25	1.374972
N12	H40	1.008798
N13	C26	1.328761
N13	C25	1.323187
N14	C27	1.324577
N14	C25	1.321739
C15	C22	1.384085
C16	C17	1.497260
C16	C20	1.423286
C17	C19	1.533374
C17	H32	1.093172
C17	H31	1.090856
C18	C21	1.403157
C19	C23	1.521410
C19	H33	1.094354
C19	H34	1.092621
C20	C21	1.358911
C20	H35	1.081420
C21	H36	1.080371
C23	H37	1.090580
C23	H38	1.090160
C23	H39	1.089005
C26	C28	1.385140
C27	C28	1.390740
C28	H41	1.078968
C29	H44	1.090909
C29	H43	1.090863
C29	H42	1.086266
C30	H46	1.090327
C30	H47	1.090271
C30	H45	1.086691

Total SCF energy

	Value	Units
Total Energy	-2238.46804073	Eh
Nuclear Repulsion	3480.22204497	Eh
Electronic Energy	-5718.69008570	Eh
One Electron Energy	-9992.37301707	Eh
Two Electron Energy	4273.68293138	Eh
Potential Energy	-4469.95140582	Eh
Kinetic Energy	2231.48336509	Eh
Virial Ratio	2.00313006
Dispersion correction	-0.026873331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51048	-15.52379	0.98669
y	23.15521	-22.01706	1.13816
z	-7.66853	8.60764	0.93911
μ [Debye]			4.51189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46804073	Eh
Final Single Point Energy	-2238.49491406
Nuclear Repulsion	3480.22204497	Eh
Dispersion correction	-0.026873331	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License