propyrisulfuron_CONF58_gas

Title:	propyrisulfuron_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427974
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_CONF58_gas
Cl	-2.134362	-1.604270	1.428049
S	-0.971977	-0.416065	-1.616013
O	-0.780348	0.434072	-2.755120
O	-1.440685	-1.775539	-1.745043
O	0.796655	1.607403	-0.305066
O	1.943507	-4.502884	0.566686
O	5.239531	-2.310272	2.994577
N	-2.405331	1.699873	-0.488809
N	-2.221465	2.564108	-1.470643
N	-3.084623	0.865347	1.466179
N	0.457773	-0.595210	-0.766736
N	2.220745	0.093689	0.578431
N	2.068194	-2.225077	0.540142
N	3.734185	-1.103966	1.778652
C	-1.977645	0.399762	-0.445087
C	-2.705361	3.756332	-1.293716
C	-2.530267	4.742126	-2.413190
C	-3.072115	1.936195	0.688425
C	-1.502801	4.361498	-3.473506
C	-3.409962	4.131770	-0.113678
C	-3.603071	3.222296	0.876507
C	-2.420430	-0.058536	0.783322
C	-0.066485	4.378376	-2.969624
C	1.120860	0.451761	-0.190081
C	2.686557	-1.138655	0.973875
C	2.538157	-3.394238	0.962258
C	4.195773	-2.276979	2.185890
C	3.631269	-3.490226	1.807646
C	0.812222	-4.407529	-0.289733
C	5.819610	-1.081460	3.402766
H	-3.510851	4.881154	-2.882016
H	-2.274755	5.714437	-1.979493
H	-1.608549	5.069752	-4.298784
H	-1.737733	3.376184	-3.878335
H	-3.788080	5.141017	-0.024605
H	-4.132237	3.446588	1.791351
H	0.108267	3.616875	-2.211753
H	0.626785	4.183316	-3.787613
H	0.193328	5.350674	-2.545502
H	2.714549	0.878046	0.976885
H	4.014191	-4.438536	2.151576
H	-0.001164	-3.841184	0.165681
H	0.484799	-5.429647	-0.457056
H	1.065367	-3.953731	-1.248873
H	5.108280	-0.458804	3.946015
H	6.202468	-0.513151	2.554724
H	6.642042	-1.350267	4.060223
H	0.748173	-1.545402	-0.512147

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	1.699059
S2	C15	1.745855
S2	N11	1.672588
S2	O4	1.443782
S2	O3	1.434231
O5	C24	1.205752
O6	C29	1.422094
O6	C26	1.318780
O7	C30	1.418834
O7	C27	1.320800
N8	C18	1.373437
N8	C15	1.369349
N8	N9	1.320874
N9	C16	1.298790
N10	C22	1.327029
N10	C18	1.323546
N11	C24	1.366881
N11	H48	1.025677
N12	C24	1.388731
N12	C25	1.375510
N12	H40	1.008873
N13	C26	1.328904
N13	C25	1.323182
N14	C27	1.324713
N14	C25	1.321512
C15	C22	1.383866
C16	C17	1.501889
C16	C20	1.424748
C17	C19	1.524741
C17	H31	1.095752
C17	H32	1.094883
C18	C21	1.404046
C19	C23	1.522230
C19	H33	1.092653
C19	H34	1.090836
C20	C21	1.358271
C20	H35	1.081428
C21	H36	1.080400
C23	H39	1.092129
C23	H38	1.089852
C23	H37	1.088481
C26	C28	1.385203
C27	C28	1.390576
C28	H41	1.078985
C29	H44	1.090855
C29	H42	1.090754
C29	H43	1.086245
C30	H45	1.090326
C30	H46	1.090289
C30	H47	1.086693

Total SCF energy

	Value	Units
Total Energy	-2238.46803772	Eh
Nuclear Repulsion	3499.14264162	Eh
Electronic Energy	-5737.61067934	Eh
One Electron Energy	-10030.23337981	Eh
Two Electron Energy	4292.62270047	Eh
Potential Energy	-4469.94737169	Eh
Kinetic Energy	2231.47933396	Eh
Virial Ratio	2.00313187
Dispersion correction	-0.027363106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.12454	-12.40124	0.72331
y	20.88892	-19.90769	0.98123
z	-9.53672	10.63322	1.09650
μ [Debye]			4.16754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46803772	Eh
Final Single Point Energy	-2238.49540083
Nuclear Repulsion	3499.14264162	Eh
Dispersion correction	-0.027363106	Eh

Report data

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