propyrisulfuron_CONF49_gas

Title:	propyrisulfuron_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427984
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_CONF49_gas
Cl	-4.788597	-0.785081	-1.798353
S	-2.049361	-1.328747	0.443702
O	-2.730229	-2.423070	-0.188793
O	-1.942896	-1.224752	1.880704
O	-0.824642	-1.059130	-2.296771
O	2.917629	-1.359696	2.755452
O	5.797647	-0.836547	-0.849812
N	-2.247599	1.376103	0.082912
N	-1.206052	1.652483	0.849915
N	-3.967451	1.667764	-1.300545
N	-0.461454	-1.245123	-0.055532
N	1.306444	-1.060628	-1.549721
N	2.089977	-1.215117	0.633682
N	3.548524	-0.954200	-1.203085
C	-2.732430	0.131601	-0.208154
C	-0.903042	2.913542	0.975385
C	0.262692	3.244129	1.865252
C	-3.027133	2.277659	-0.602346
C	1.457789	2.306752	1.720032
C	-1.638458	3.945561	0.330635
C	-2.701594	3.633809	-0.459696
C	-3.788409	0.368075	-1.074847
C	2.094125	2.351907	0.339479
C	-0.071188	-1.128051	-1.361725
C	2.350354	-1.080528	-0.657486
C	3.129968	-1.219891	1.460599
C	4.574659	-0.957017	-0.366419
C	4.433331	-1.082256	1.012105
C	1.590192	-1.575374	3.217070
C	5.961686	-0.716104	-2.254452
H	0.575609	4.272117	1.665573
H	-0.087465	3.232632	2.901990
H	1.147242	1.287141	1.950110
H	2.197214	2.582444	2.474964
H	-1.336366	4.973552	0.473564
H	-3.288837	4.377205	-0.979122
H	2.993548	1.736874	0.302683
H	1.414786	1.986704	-0.431450
H	2.385554	3.368361	0.068478
H	1.579358	-0.963969	-2.516274
H	5.279468	-1.089120	1.681674
H	0.933253	-0.732919	2.996648
H	1.670151	-1.689337	4.294418
H	1.154023	-2.480582	2.792944
H	7.032809	-0.634435	-2.417952
H	5.464562	0.172231	-2.644809
H	5.578399	-1.589389	-2.782623
H	0.262205	-1.227204	0.668738

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	1.689262
S2	C15	1.738999
S2	N11	1.666636
S2	O4	1.444688
S2	O3	1.435679
O5	C24	1.202811
O6	C29	1.421864
O6	C26	1.319575
O7	C30	1.419306
O7	C27	1.320561
N8	C18	1.374793
N8	C15	1.366955
N8	N9	1.322687
N9	C16	1.303007
N10	C22	1.331235
N10	C18	1.320474
N11	C24	1.368267
N11	H48	1.023997
N12	C24	1.392034
N12	C25	1.373400
N12	H40	1.008984
N13	C26	1.328682
N13	C25	1.324019
N14	C27	1.323998
N14	C25	1.322592
C15	C22	1.386423
C16	C17	1.503359
C16	C20	1.421831
C17	C19	1.525785
C17	H32	1.094334
C17	H31	1.092954
C18	C21	1.401951
C19	C23	1.520819
C19	H34	1.092098
C19	H33	1.090404
C20	C21	1.360908
C20	H35	1.080950
C21	H36	1.080414
C23	H39	1.091582
C23	H38	1.090507
C23	H37	1.090221
C26	C28	1.385224
C27	C28	1.391397
C28	H41	1.079035
C29	H42	1.090819
C29	H44	1.090655
C29	H43	1.086306
C30	H46	1.090252
C30	H47	1.090184
C30	H45	1.086603

Total SCF energy

	Value	Units
Total Energy	-2238.46836563	Eh
Nuclear Repulsion	3586.74531466	Eh
Electronic Energy	-5825.21368030	Eh
One Electron Energy	-10204.61715029	Eh
Two Electron Energy	4379.40347000	Eh
Potential Energy	-4469.95460036	Eh
Kinetic Energy	2231.48623473	Eh
Virial Ratio	2.00312892
Dispersion correction	-0.031063212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.34722	-37.48368	2.86355
y	17.45035	-15.24907	2.20128
z	12.47873	-11.82056	0.65817
μ [Debye]			9.33180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46836563	Eh
Final Single Point Energy	-2238.49942884
Nuclear Repulsion	3586.74531466	Eh
Dispersion correction	-0.031063212	Eh

Report data

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