propyrisulfuron_CONF22_water

Title:	propyrisulfuron_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427854
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_CONF22_water
Cl	-4.939328	-0.566972	-1.673258
S	-2.000985	-1.453665	0.138099
O	-2.754035	-2.431031	-0.610613
O	-1.868091	-1.587333	1.574777
O	-0.910120	-0.823437	-2.541596
O	2.977787	-1.904172	2.254862
O	5.711883	-0.247392	-1.110774
N	-2.105886	1.284540	0.133496
N	-0.956966	1.433020	0.782160
N	-3.976303	1.779598	-0.962753
N	-0.435863	-1.390216	-0.394126
N	1.250714	-0.817211	-1.877061
N	2.100469	-1.387551	0.209119
N	3.478109	-0.533703	-1.504611
C	-2.661586	0.094168	-0.261568
C	-0.600099	2.662486	1.028017
C	0.686709	2.897287	1.756076
C	-2.931195	2.276437	-0.312276
C	1.705083	1.770264	1.683900
C	-1.390842	3.782279	0.639792
C	-2.555703	3.599068	-0.031881
C	-3.809526	0.461093	-0.938434
C	2.988189	2.134859	2.413387
C	-0.093198	-1.006139	-1.663621
C	2.317938	-0.920004	-1.008145
C	3.150052	-1.459805	1.021512
C	4.517805	-0.620639	-0.685537
C	4.420248	-1.086960	0.620666
C	1.667185	-2.272273	2.680011
C	5.848322	0.269131	-2.433127
H	1.128152	3.817601	1.365021
H	0.441664	3.114408	2.801565
H	1.926533	1.552621	0.636098
H	1.282515	0.858813	2.109567
H	-1.042018	4.776279	0.880766
H	-3.181294	4.417995	-0.355567
H	3.718621	1.326914	2.356629
H	3.450501	3.024800	1.982855
H	2.802794	2.337473	3.469537
H	1.482743	-0.495472	-2.807600
H	5.274449	-1.145750	1.278781
H	1.257883	-3.082557	2.076759
H	0.985298	-1.420858	2.669387
H	1.775773	-2.616059	3.704556
H	5.570803	-0.468543	-3.184981
H	6.901028	0.512978	-2.543774
H	5.254891	1.171537	-2.575081
H	0.324288	-1.466749	0.298358

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	1.695092
S2	C15	1.729715
S2	N11	1.654357
S2	O4	1.448990
S2	O3	1.443225
O5	C24	1.213088
O6	C29	1.426158
O6	C26	1.322229
O7	C30	1.426194
O7	C27	1.321349
N8	C15	1.371810
N8	C18	1.365177
N8	N9	1.327716
N9	C16	1.303605
N10	C22	1.329233
N10	C18	1.327486
N11	C24	1.369873
N11	H48	1.031126
N12	C25	1.380054
N12	C24	1.373809
N12	H40	1.011561
N13	C26	1.329221
N13	C25	1.321978
N14	C27	1.326427
N14	C25	1.319736
C15	C22	1.382226
C16	C17	1.497022
C16	C20	1.424756
C17	C19	1.520683
C17	H32	1.095553
C17	H31	1.093057
C18	C21	1.403199
C19	C23	1.520343
C19	H33	1.092839
C19	H34	1.091100
C20	C21	1.357060
C20	H35	1.080640
C21	H36	1.080175
C23	H38	1.091368
C23	H39	1.091273
C23	H37	1.090655
C26	C28	1.383145
C27	C28	1.390374
C28	H41	1.079922
C29	H43	1.090867
C29	H42	1.089955
C29	H44	1.086127
C30	H47	1.089334
C30	H45	1.089249
C30	H46	1.086229

Solvation input


CPCM Dielectric	-0.05379382Eh
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	-2238.49941579	Eh
Nuclear Repulsion	3582.82158846	Eh
Electronic Energy	-5821.32100425	Eh
One Electron Energy	-10197.43449384	Eh
Two Electron Energy	4376.11348960	Eh
Potential Energy	-4469.93545410	Eh
Kinetic Energy	2231.43603832	Eh
Virial Ratio	2.00316540
Dispersion correction	-0.030406674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.61340	-39.12114	4.49225
y	16.11936	-12.44037	3.67898
z	17.01176	-15.72150	1.29025
μ [Debye]			15.11890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49941579	Eh
Final Single Point Energy	-2238.52982246
CPCM Dielectric	-0.05379382	Eh
Nuclear Repulsion	3582.82158846	Eh
Dispersion correction	-0.030406674	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License