propyrisulfuron_CONF46_gas

Title:	propyrisulfuron_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427987
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_CONF46_gas
Cl	-2.216017	-1.517704	1.578756
S	-1.079277	-0.591827	-1.559386
O	-0.883273	0.163189	-2.762663
O	-1.583575	-1.944695	-1.578330
O	0.744436	1.475619	-0.393112
O	1.929166	-4.600826	0.654989
O	5.418223	-2.333098	2.717639
N	-2.408505	1.651132	-0.563430
N	-2.224298	2.432520	-1.613555
N	-3.055854	0.989604	1.468272
N	0.359477	-0.742932	-0.719789
N	2.204033	-0.008003	0.483420
N	2.049402	-2.325856	0.540772
N	3.812873	-1.166165	1.595069
C	-2.040194	0.337671	-0.439317
C	-2.643442	3.659080	-1.499817
C	-2.397442	4.565456	-2.665668
C	-3.020037	2.001827	0.615731
C	-1.167641	5.458308	-2.461179
C	-3.281640	4.150777	-0.326101
C	-3.482968	3.321566	0.731307
C	-2.458721	-0.010284	0.833104
C	0.140743	4.682558	-2.424284
C	1.064401	0.323314	-0.237943
C	2.701692	-1.226381	0.882202
C	2.554760	-3.480745	0.960846
C	4.308748	-2.325531	2.000910
C	3.716038	-3.550074	1.712809
C	0.727978	-4.531106	-0.103016
C	6.031434	-1.092314	3.029496
H	-2.264254	3.957100	-3.561251
H	-3.280629	5.189779	-2.824364
H	-1.285179	6.041519	-1.542728
H	-1.141147	6.185146	-3.276472
H	-3.609430	5.180908	-0.297028
H	-3.971765	3.632132	1.643356
H	0.282150	4.110310	-3.341809
H	0.987427	5.361502	-2.322079
H	0.184175	3.973006	-1.599193
H	2.726627	0.790055	0.811609
H	4.128497	-4.486885	2.054049
H	0.386776	-5.557227	-0.205992
H	0.896815	-4.111498	-1.095663
H	-0.042589	-3.946581	0.401442
H	5.371374	-0.450197	3.613266
H	6.335391	-0.553722	2.131581
H	6.910287	-1.340070	3.618639
H	0.660400	-1.683619	-0.444743

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	1.699181
S2	C15	1.744099
S2	N11	1.672653
S2	O4	1.443928
S2	O3	1.433995
O5	C24	1.205928
O6	C29	1.422071
O6	C26	1.318900
O7	C30	1.418742
O7	C27	1.320868
N8	C18	1.373819
N8	C15	1.369758
N8	N9	1.321840
N9	C16	1.301179
N10	C22	1.326568
N10	C18	1.323897
N11	C24	1.366007
N11	H48	1.025230
N12	C24	1.388847
N12	C25	1.375186
N12	H40	1.008816
N13	C26	1.328765
N13	C25	1.323217
N14	C27	1.324662
N14	C25	1.321563
C15	C22	1.383941
C16	C17	1.497078
C16	C20	1.423612
C17	C19	1.533431
C17	H32	1.093153
C17	H31	1.090828
C18	C21	1.403344
C19	C23	1.521518
C19	H33	1.094305
C19	H34	1.092565
C20	C21	1.358762
C20	H35	1.081416
C21	H36	1.080374
C23	H37	1.090558
C23	H38	1.090085
C23	H39	1.089094
C26	C28	1.385215
C27	C28	1.390616
C28	H41	1.078973
C29	H43	1.090837
C29	H44	1.090835
C29	H42	1.086254
C30	H45	1.090312
C30	H46	1.090286
C30	H47	1.086672

Total SCF energy

	Value	Units
Total Energy	-2238.46799268	Eh
Nuclear Repulsion	3486.34077475	Eh
Electronic Energy	-5724.80876743	Eh
One Electron Energy	-10004.58114808	Eh
Two Electron Energy	4279.77238065	Eh
Potential Energy	-4469.95263068	Eh
Kinetic Energy	2231.48463800	Eh
Virial Ratio	2.00312947
Dispersion correction	-0.027053689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21841	-14.28610	0.93232
y	23.10404	-21.95535	1.14869
z	-8.00445	8.97353	0.96909
μ [Debye]			4.49534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46799268	Eh
Final Single Point Energy	-2238.49504637
Nuclear Repulsion	3486.34077475	Eh
Dispersion correction	-0.027053689	Eh

Report data

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