propyrisulfuron_CONF21_gas

Title:	propyrisulfuron_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428009
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_CONF21_gas
Cl	-4.976778	-0.495359	1.372745
S	-1.928738	-1.423643	-0.259325
O	-1.619225	-1.571216	-1.663030
O	-2.725101	-2.387977	0.445312
O	-1.084178	-0.654621	2.531467
O	3.303862	-1.801839	-1.830326
O	5.661689	-0.368198	1.905378
N	-2.089660	1.307758	-0.383017
N	-0.923062	1.446922	-0.995178
N	-4.005094	1.834611	0.618196
N	-0.422811	-1.267193	0.439492
N	1.128210	-0.742116	2.087884
N	2.200980	-1.288148	0.099975
N	3.392248	-0.562539	2.002775
C	-2.654239	0.131225	0.026106
C	-0.564792	2.665742	-1.274555
C	0.759381	2.865850	-1.952324
C	-2.942962	2.313541	-0.001422
C	1.556937	1.598013	-2.212570
C	-1.369940	3.796684	-0.953390
C	-2.557536	3.626889	-0.315446
C	-3.831837	0.514014	0.647795
C	2.910086	1.892804	-2.842130
C	-0.211654	-0.884840	1.736180
C	2.282213	-0.875626	1.355283
C	3.340446	-1.393735	-0.575326
C	4.519115	-0.670168	1.315858
C	4.567061	-1.087588	-0.010552
C	2.056769	-2.202985	-2.385707
C	5.632906	0.067561	3.255538
H	0.584830	3.396574	-2.894716
H	1.350706	3.555605	-1.339799
H	0.979598	0.933253	-2.858488
H	1.695450	1.058685	-1.274119
H	-1.016581	4.783751	-1.218735
H	-3.203222	4.448436	-0.040847
H	2.806042	2.398450	-3.803493
H	3.519427	2.529956	-2.199033
H	3.469327	0.973212	-3.012929
H	1.265955	-0.439976	3.040654
H	5.493745	-1.174222	-0.556422
H	1.612716	-3.028491	-1.828004
H	2.279801	-2.534051	-3.396059
H	1.341332	-1.381367	-2.428887
H	5.050680	0.981919	3.372589
H	6.668367	0.259872	3.523090
H	5.220981	-0.693769	3.918180
H	0.390690	-1.365379	-0.174450

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	1.689756
S2	C15	1.739378
S2	N11	1.667524
S2	O3	1.444979
S2	O4	1.435496
O5	C24	1.202822
O6	C29	1.422887
O6	C26	1.320194
O7	C30	1.419030
O7	C27	1.320680
N8	C18	1.373076
N8	C15	1.367611
N8	N9	1.324786
N9	C16	1.300743
N10	C22	1.332243
N10	C18	1.319631
N11	C24	1.368277
N11	H48	1.023889
N12	C24	1.392588
N12	C25	1.373409
N12	H40	1.008976
N13	C26	1.328745
N13	C25	1.323847
N14	C27	1.324110
N14	C25	1.322667
C15	C22	1.385555
C16	C17	1.500949
C16	C20	1.424935
C17	C19	1.520274
C17	H32	1.095725
C17	H31	1.095554
C18	C21	1.404296
C19	C23	1.521269
C19	H33	1.091987
C19	H34	1.091215
C20	C21	1.358745
C20	H35	1.081467
C21	H36	1.080396
C23	H38	1.091253
C23	H37	1.091202
C23	H39	1.089758
C26	C28	1.384659
C27	C28	1.391367
C28	H41	1.078992
C29	H42	1.090723
C29	H44	1.090308
C29	H43	1.086351
C30	H45	1.090293
C30	H47	1.090138
C30	H46	1.086622

Total SCF energy

	Value	Units
Total Energy	-2238.46908177	Eh
Nuclear Repulsion	3562.27150379	Eh
Electronic Energy	-5800.74058556	Eh
One Electron Energy	-10155.70380760	Eh
Two Electron Energy	4354.96322204	Eh
Potential Energy	-4469.95367294	Eh
Kinetic Energy	2231.48459117	Eh
Virial Ratio	2.00312997
Dispersion correction	-0.029554242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.50445	-40.49087	3.01358
y	14.34427	-12.21770	2.12657
z	-15.97480	15.36298	-0.61182
μ [Debye]			9.50315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46908177	Eh
Final Single Point Energy	-2238.49863602
Nuclear Repulsion	3562.27150379	Eh
Dispersion correction	-0.029554242	Eh

Report data

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