propyrisulfuron_CONF38_gas

Title:	propyrisulfuron_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427996
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_CONF38_gas
Cl	-2.071305	-1.500289	1.598083
S	-1.081938	-0.591631	-1.592497
O	-0.916875	0.166415	-2.798185
O	-1.583901	-1.945407	-1.601912
O	0.759584	1.480064	-0.466145
O	1.887676	-4.588019	0.680826
O	5.317651	-2.309333	2.828370
N	-2.410473	1.639964	-0.566910
N	-2.286575	2.411701	-1.632858
N	-2.957505	0.991740	1.498376
N	0.376553	-0.740182	-0.786448
N	2.204683	-0.000727	0.439102
N	2.030221	-2.316311	0.530313
N	3.764216	-1.151093	1.626503
C	-2.016296	0.334143	-0.445337
C	-2.718279	3.633460	-1.513222
C	-2.535580	4.530009	-2.698091
C	-2.975089	1.994820	0.634551
C	-1.294237	5.421018	-2.568027
C	-3.310411	4.129035	-0.317305
C	-3.452418	3.308690	0.756607
C	-2.373287	-0.005732	0.847764
C	0.012814	4.642382	-2.595803
C	1.075965	0.328303	-0.300252
C	2.678346	-1.215783	0.876101
C	2.510545	-3.467161	0.989134
C	4.235512	-2.306571	2.070958
C	3.643283	-3.531531	1.783861
C	0.713813	-4.523283	-0.119388
C	5.927561	-1.067383	3.142183
H	-2.451851	3.914393	-3.594724
H	-3.424884	5.155039	-2.813380
H	-1.360474	6.012301	-1.649568
H	-1.310262	6.140850	-3.389806
H	-3.651361	5.154753	-0.284432
H	-3.904932	3.622124	1.686234
H	0.100944	3.941108	-1.767132
H	0.102359	4.060776	-3.513999
H	0.864989	5.320411	-2.547473
H	2.722883	0.798467	0.771540
H	4.034932	-4.465069	2.157092
H	0.919401	-4.118793	-1.111384
H	-0.070404	-3.927646	0.349685
H	0.370666	-5.549061	-0.219337
H	6.780123	-1.310501	3.770585
H	5.249681	-0.409951	3.687185
H	6.271429	-0.547672	2.247551
H	0.670029	-1.678476	-0.494703

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	1.699374
S2	C15	1.745296
S2	N11	1.673015
S2	O4	1.443872
S2	O3	1.433724
O5	C24	1.205890
O6	C29	1.422142
O6	C26	1.318841
O7	C30	1.418770
O7	C27	1.320873
N8	C18	1.374126
N8	C15	1.369425
N8	N9	1.321807
N9	C16	1.301298
N10	C22	1.326483
N10	C18	1.323885
N11	C24	1.366464
N11	H48	1.025494
N12	C24	1.388852
N12	C25	1.375386
N12	H40	1.008840
N13	C26	1.328790
N13	C25	1.323177
N14	C27	1.324685
N14	C25	1.321515
C15	C22	1.383860
C16	C17	1.497028
C16	C20	1.423528
C17	C19	1.533540
C17	H32	1.093076
C17	H31	1.090846
C18	C21	1.403209
C19	C23	1.521653
C19	H33	1.094335
C19	H34	1.092582
C20	C21	1.358830
C20	H35	1.081400
C21	H36	1.080378
C23	H38	1.090581
C23	H39	1.090074
C23	H37	1.089150
C26	C28	1.385218
C27	C28	1.390571
C28	H41	1.078973
C29	H42	1.090841
C29	H43	1.090784
C29	H44	1.086260
C30	H46	1.090305
C30	H47	1.090280
C30	H45	1.086673

Total SCF energy

	Value	Units
Total Energy	-2238.46784375	Eh
Nuclear Repulsion	3492.61747970	Eh
Electronic Energy	-5731.08532346	Eh
One Electron Energy	-10017.11479972	Eh
Two Electron Energy	4286.02947627	Eh
Potential Energy	-4469.95185677	Eh
Kinetic Energy	2231.48401302	Eh
Virial Ratio	2.00312968
Dispersion correction	-0.027236690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97433	-13.10110	0.87323
y	22.90520	-21.75881	1.14639
z	-8.38529	9.37760	0.99231
μ [Debye]			4.44736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46784375	Eh
Final Single Point Energy	-2238.49508044
Nuclear Repulsion	3492.6174797	Eh
Dispersion correction	-0.027236690	Eh

Report data

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