propyrisulfuron_CONF12_water

Title:	propyrisulfuron_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427869
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_CONF12_water
Cl	-4.814491	-0.309309	1.634168
S	-1.997958	-1.454597	-0.245914
O	-1.780029	-1.708898	-1.654769
O	-2.803356	-2.359434	0.537391
O	-1.109852	-0.744130	2.469907
O	3.167963	-1.793803	-1.993878
O	5.621262	-0.287002	1.648234
N	-2.073399	1.257916	-0.542952
N	-0.986311	1.297492	-1.298991
N	-3.825177	1.927007	0.655181
N	-0.465076	-1.350700	0.379295
N	1.098227	-0.761877	1.992527
N	2.117697	-1.293485	-0.026203
N	3.355275	-0.525637	1.830418
C	-2.647654	0.130395	-0.014143
C	-0.594901	2.486511	-1.671269
C	0.631435	2.563313	-2.531232
C	-2.816024	2.322010	-0.113549
C	1.834096	1.806399	-1.972366
C	-1.289599	3.669466	-1.299286
C	-2.403414	3.596861	-0.522909
C	-3.716204	0.604976	0.724374
C	2.286225	2.302879	-0.607946
C	-0.223824	-0.945634	1.666415
C	2.235631	-0.865043	1.219023
C	3.235794	-1.373551	-0.741442
C	4.461679	-0.611909	1.104533
C	4.471264	-1.033221	-0.221000
C	1.902839	-2.178303	-2.528186
C	5.653221	0.153017	3.004813
H	0.383380	2.171160	-3.521800
H	0.890212	3.613998	-2.673454
H	2.651959	1.901638	-2.689005
H	1.594770	0.743827	-1.920694
H	-0.916031	4.624533	-1.638926
H	-2.958584	4.469987	-0.212480
H	2.485301	3.376324	-0.622456
H	1.538604	2.118297	0.165347
H	3.208256	1.808074	-0.298833
H	1.250883	-0.446015	2.941330
H	5.380030	-1.096675	-0.800897
H	2.099114	-2.498735	-3.547165
H	1.201926	-1.342733	-2.556065
H	1.465542	-3.008296	-1.973196
H	5.286660	-0.613831	3.686044
H	5.076899	1.066758	3.144643
H	6.698576	0.353107	3.221967
H	0.340794	-1.427821	-0.257526

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	1.694071
S2	C15	1.728590
S2	N11	1.658737
S2	O3	1.448114
S2	O4	1.442554
O5	C24	1.212950
O6	C29	1.426136
O6	C26	1.322803
O7	C30	1.426515
O7	C27	1.321290
N8	C15	1.371390
N8	C18	1.366812
N8	N9	1.324735
N9	C16	1.305970
N10	C18	1.328670
N10	C22	1.328318
N11	C24	1.370751
N11	H48	1.030007
N12	C25	1.379362
N12	C24	1.374021
N12	H40	1.011583
N13	C26	1.329706
N13	C25	1.322142
N14	C27	1.326078
N14	C25	1.320077
C15	C22	1.382908
C16	C17	1.499778
C16	C20	1.421393
C17	C19	1.526972
C17	H31	1.093865
C17	H32	1.091390
C18	C21	1.401095
C19	C23	1.520709
C19	H33	1.091578
C19	H34	1.090416
C20	C21	1.359638
C20	H35	1.080306
C21	H36	1.080245
C23	H37	1.091845
C23	H38	1.091325
C23	H39	1.091111
C26	C28	1.383138
C27	C28	1.390911
C28	H41	1.079890
C29	H43	1.090978
C29	H44	1.090014
C29	H42	1.086057
C30	H46	1.089322
C30	H45	1.089265
C30	H47	1.086259

Solvation input


CPCM Dielectric	-0.05328982Eh
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	-2238.49930294	Eh
Nuclear Repulsion	3604.59031170	Eh
Electronic Energy	-5843.08961464	Eh
One Electron Energy	-10241.02453488	Eh
Two Electron Energy	4397.93492023	Eh
Potential Energy	-4469.92651424	Eh
Kinetic Energy	2231.42721129	Eh
Virial Ratio	2.00316931
Dispersion correction	-0.031528419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.97021	-37.46615	4.50406
y	14.93906	-11.50570	3.43336
z	-12.63628	11.21110	-1.42518
μ [Debye]			14.84412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49930294	Eh
Final Single Point Energy	-2238.53083136
CPCM Dielectric	-0.05328982	Eh
Nuclear Repulsion	3604.5903117	Eh
Dispersion correction	-0.031528419	Eh

Report data

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