propyrisulfuron_CONF1_water

Title:	propyrisulfuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427871
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_CONF1_water
Cl	-5.180787	-0.248920	1.060895
S	-2.116531	-1.655282	-0.113867
O	-1.894130	-2.033640	-1.495083
O	-3.004974	-2.436087	0.712917
O	-1.176203	-0.688244	2.522711
O	2.901024	-2.015122	-2.049292
O	5.417632	0.188530	1.165131
N	-1.915312	1.048897	-0.471960
N	-0.674307	0.985917	-0.938357
N	-3.852023	1.876589	0.237559
N	-0.590639	-1.616319	0.532286
N	1.007382	-0.690519	1.939513
N	1.942505	-1.384983	-0.071765
N	3.215294	-0.272274	1.573264
C	-2.659635	-0.013013	-0.027204
C	-0.127920	2.127537	-1.251555
C	1.294911	2.105657	-1.705117
C	-2.668593	2.172534	-0.286461
C	2.232898	2.622810	-0.611051
C	-0.818785	3.366422	-1.129735
C	-2.089599	3.397916	-0.651462
C	-3.842543	0.557110	0.402054
C	3.682067	2.656771	-1.066420
C	-0.317088	-0.980597	1.718312
C	2.098012	-0.791936	1.099007
C	3.012264	-1.452146	-0.858375
C	4.273267	-0.345322	0.776297
C	4.242246	-0.949681	-0.475222
C	1.624960	-2.493103	-2.471778
C	5.466993	0.905862	2.396434
H	1.571867	1.088494	-1.986047
H	1.396733	2.728183	-2.597288
H	2.129797	1.995873	0.277487
H	1.925679	3.626796	-0.306804
H	-0.317906	4.278122	-1.422927
H	-2.649825	4.314634	-0.539973
H	3.816849	3.353538	-1.895165
H	4.340166	2.975410	-0.257076
H	4.019996	1.676282	-1.403592
H	1.189084	-0.232352	2.822861
H	5.109006	-0.993407	-1.117783
H	1.248180	-3.276436	-1.814268
H	1.781394	-2.910543	-3.462025
H	0.897068	-1.684380	-2.542499
H	5.263530	0.259229	3.248983
H	4.769266	1.742889	2.403679
H	6.481226	1.287232	2.471343
H	0.199273	-1.707292	-0.126661

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	1.695480
S2	C15	1.731912
S2	N11	1.657522
S2	O3	1.449267
S2	O4	1.443107
O5	C24	1.212686
O6	C29	1.426639
O6	C26	1.321968
O7	C30	1.425871
O7	C27	1.321273
N8	C15	1.370940
N8	C18	1.365431
N8	N9	1.327248
N9	C16	1.303813
N10	C22	1.329727
N10	C18	1.327662
N11	C24	1.373183
N11	H48	1.032690
N12	C25	1.380655
N12	C24	1.373789
N12	H40	1.011551
N13	C26	1.329530
N13	C25	1.321588
N14	C27	1.326574
N14	C25	1.320336
C15	C22	1.381511
C16	C17	1.493534
C16	C20	1.423717
C17	C19	1.531093
C17	H32	1.092646
C17	H31	1.090984
C18	C21	1.403574
C19	C23	1.519409
C19	H34	1.093132
C19	H33	1.092328
C20	C21	1.358199
C20	H35	1.080758
C21	H36	1.080118
C23	H37	1.091086
C23	H38	1.090717
C23	H39	1.090523
C26	C28	1.382799
C27	C28	1.390148
C28	H41	1.079847
C29	H44	1.090349
C29	H42	1.089905
C29	H43	1.085964
C30	H46	1.089720
C30	H45	1.089207
C30	H47	1.086151

Solvation input


CPCM Dielectric	-0.05372009Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2238.49975357	Eh
Nuclear Repulsion	3625.46656587	Eh
Electronic Energy	-5863.96631944	Eh
One Electron Energy	-10282.10181859	Eh
Two Electron Energy	4418.13549916	Eh
Potential Energy	-4469.94293253	Eh
Kinetic Energy	2231.44317896	Eh
Virial Ratio	2.00316234
Dispersion correction	-0.032543205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.52026	-42.51753	5.00273
y	17.68725	-14.11632	3.57092
z	-10.11853	8.79268	-1.32585
μ [Debye]			15.98237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49975357	Eh
Final Single Point Energy	-2238.53229677
CPCM Dielectric	-0.05372009	Eh
Nuclear Repulsion	3625.46656587	Eh
Dispersion correction	-0.032543205	Eh

Report data

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