propyrisulfuron_CONF42_gas

Title:	propyrisulfuron_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427991
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_CONF42_gas
Cl	-5.040099	-0.177612	1.290190
S	-2.073131	-1.637813	-0.088649
O	-1.830188	-2.005536	-1.464925
O	-2.938559	-2.403343	0.761503
O	-1.061103	-0.679239	2.594684
O	2.936750	-1.821443	-2.099779
O	5.578817	-0.164974	1.343574
N	-1.926466	1.054291	-0.567535
N	-0.736012	0.985382	-1.143331
N	-3.802564	1.913699	0.267810
N	-0.536305	-1.538510	0.547052
N	1.115778	-0.797080	2.000436
N	2.018424	-1.349239	-0.067530
N	3.347017	-0.488291	1.680928
C	-2.625858	0.013341	-0.022815
C	-0.238429	2.112069	-1.571897
C	1.136742	2.046655	-2.165207
C	-2.678237	2.188685	-0.366454
C	2.243711	2.253870	-1.125379
C	-0.930163	3.349311	-1.454167
C	-2.148408	3.393945	-0.849156
C	-3.773231	0.600148	0.486324
C	2.264837	3.637426	-0.493621
C	-0.245433	-0.990480	1.768505
C	2.199130	-0.891393	1.161265
C	3.082749	-1.394082	-0.860307
C	4.402558	-0.551080	0.883170
C	4.339906	-0.999772	-0.432259
C	1.643164	-2.225556	-2.535827
C	5.661640	0.310971	2.677785
H	1.267504	1.072042	-2.636927
H	1.230010	2.797605	-2.954167
H	3.202093	2.060563	-1.612028
H	2.140883	1.495940	-0.346402
H	-0.472780	4.246017	-1.848094
H	-2.713124	4.307029	-0.727969
H	1.365240	3.837559	0.089531
H	3.113783	3.739149	0.181921
H	2.353838	4.420693	-1.248967
H	1.322045	-0.422455	2.914328
H	5.208528	-1.041033	-1.071119
H	1.266994	-3.073036	-1.961646
H	1.764851	-2.525149	-3.572916
H	0.917011	-1.413248	-2.477625
H	5.042234	1.195300	2.830514
H	6.705965	0.568517	2.832241
H	5.363993	-0.450298	3.399154
H	0.239312	-1.636155	-0.117303

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	1.689990
S2	C15	1.742455
S2	N11	1.666077
S2	O3	1.445122
S2	O4	1.434490
O5	C24	1.201982
O6	C29	1.423661
O6	C26	1.319183
O7	C30	1.418979
O7	C27	1.320846
N8	C18	1.375661
N8	C15	1.367277
N8	N9	1.324187
N9	C16	1.304102
N10	C22	1.331925
N10	C18	1.319856
N11	C24	1.369997
N11	H48	1.025906
N12	C24	1.394307
N12	C25	1.373592
N12	H40	1.009004
N13	C26	1.327891
N13	C25	1.323712
N14	C27	1.324586
N14	C25	1.322946
C15	C22	1.385651
C16	C17	1.499130
C16	C20	1.422366
C17	C19	1.532828
C17	H32	1.093198
C17	H31	1.090637
C18	C21	1.402274
C19	C23	1.521115
C19	H33	1.092104
C19	H34	1.091713
C20	C21	1.360938
C20	H35	1.080953
C21	H36	1.080423
C23	H39	1.091777
C23	H37	1.090594
C23	H38	1.089685
C26	C28	1.385334
C27	C28	1.391260
C28	H41	1.079050
C29	H44	1.091114
C29	H42	1.090601
C29	H43	1.086332
C30	H45	1.090425
C30	H47	1.090182
C30	H46	1.086647

Total SCF energy

	Value	Units
Total Energy	-2238.46806158	Eh
Nuclear Repulsion	3605.73071145	Eh
Electronic Energy	-5844.19877303	Eh
One Electron Energy	-10242.22093004	Eh
Two Electron Energy	4398.02215701	Eh
Potential Energy	-4469.95130677	Eh
Kinetic Energy	2231.48324519	Eh
Virial Ratio	2.00313012
Dispersion correction	-0.031284346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.66913	-40.42317	3.24595
y	18.21944	-16.15237	2.06707
z	-10.60291	9.67180	-0.93111
μ [Debye]			10.06371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46806158	Eh
Final Single Point Energy	-2238.49934593
Nuclear Repulsion	3605.73071145	Eh
Dispersion correction	-0.031284346	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License