propyrisulfuron_CONF4_gas

Title:	propyrisulfuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427994
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_CONF4_gas
Cl	-4.940540	-0.314529	1.210038
S	-1.863957	-1.642992	-0.075812
O	-1.473489	-1.879298	-1.446661
O	-2.796855	-2.491535	0.607424
O	-1.177329	-0.928378	2.772261
O	5.529512	-0.095883	2.322339
O	3.338843	-1.437105	-1.549731
N	-1.711729	1.077182	-0.304627
N	-0.482922	1.055433	-0.801534
N	-3.638368	1.861397	0.485444
N	-0.404366	-1.584362	0.727847
N	1.052306	-0.918563	2.411001
N	3.289239	-0.513385	2.371945
N	2.189211	-1.212019	0.406385
C	-2.446416	-0.008453	0.084059
C	0.042876	2.215068	-1.078592
C	1.424593	2.216322	-1.655835
C	-2.473754	2.190389	-0.040738
C	1.446045	2.602071	-3.137738
C	-0.649218	3.441516	-0.871758
C	-1.905852	3.435578	-0.351767
C	-3.624238	0.531763	0.572878
C	0.679469	1.630677	-4.021979
C	-0.266279	-1.136261	2.016272
C	2.220162	-0.886493	1.688835
C	4.425757	-0.459467	1.694716
C	3.333947	-1.142179	-0.262814
C	4.521798	-0.762865	0.340065
C	5.450796	0.211553	3.705681
C	2.129275	-1.881966	-2.154813
H	2.046562	2.913905	-1.088379
H	1.861204	1.225436	-1.525758
H	2.488818	2.649630	-3.458719
H	1.047889	3.613058	-3.264092
H	-0.158009	4.371057	-1.124756
H	-2.470978	4.337127	-0.164291
H	1.063401	0.614944	-3.918596
H	-0.381890	1.600873	-3.775352
H	0.763675	1.910070	-5.071651
H	1.144373	-0.628820	3.373099
H	5.454815	-0.712828	-0.199615
H	4.783796	1.052781	3.895555
H	6.461656	0.474709	4.005024
H	5.108289	-0.642149	4.290835
H	2.372293	-2.054919	-3.199545
H	1.334326	-1.137765	-2.087902
H	1.775003	-2.813762	-1.712443
H	0.438706	-1.585428	0.143298

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	1.689625
S2	C15	1.742566
S2	N11	1.667247
S2	O3	1.444830
S2	O4	1.434272
O5	C24	1.201976
O6	C29	1.419277
O6	C26	1.320749
O7	C30	1.423756
O7	C27	1.320288
N8	C18	1.374609
N8	C15	1.367277
N8	N9	1.325653
N9	C16	1.303065
N10	C22	1.332581
N10	C18	1.319632
N11	C24	1.371095
N11	H48	1.025899
N12	C24	1.393510
N12	C25	1.373477
N12	H40	1.008990
N13	C26	1.324092
N13	C25	1.322412
N14	C27	1.327827
N14	C25	1.323481
C15	C22	1.384934
C16	C17	1.497449
C16	C20	1.423358
C17	C19	1.531437
C17	H31	1.093377
C17	H32	1.090598
C18	C21	1.403477
C19	C23	1.520897
C19	H34	1.093887
C19	H33	1.092093
C20	C21	1.359983
C20	H35	1.081361
C21	H36	1.080419
C23	H37	1.090782
C23	H38	1.090044
C23	H39	1.089478
C26	C28	1.391529
C27	C28	1.385039
C28	H41	1.079018
C29	H42	1.090232
C29	H44	1.090194
C29	H43	1.086598
C30	H46	1.090989
C30	H47	1.090616
C30	H45	1.086478

Total SCF energy

	Value	Units
Total Energy	-2238.46851661	Eh
Nuclear Repulsion	3581.13225822	Eh
Electronic Energy	-5819.60077483	Eh
One Electron Energy	-10193.17774651	Eh
Two Electron Energy	4373.57697167	Eh
Potential Energy	-4469.95873768	Eh
Kinetic Energy	2231.49022107	Eh
Virial Ratio	2.00312719
Dispersion correction	-0.029927167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.62957	-35.43080	3.19877
y	15.11704	-12.93632	2.18072
z	-18.98599	18.38606	-0.59992
μ [Debye]			9.95775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46851661	Eh
Final Single Point Energy	-2238.49844378
Nuclear Repulsion	3581.13225822	Eh
Dispersion correction	-0.029927167	Eh

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