propyrisulfuron_CONF36_gas

Title:	propyrisulfuron_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427997
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_CONF36_gas
Cl	-0.958599	-0.953674	-2.779235
S	-1.703677	-0.884383	0.600845
O	-2.047992	-2.169297	0.039127
O	-2.209874	-0.448779	1.869875
O	0.305651	1.281646	1.073217
O	2.284252	-4.409385	-0.688698
O	6.165343	-1.924019	-0.114322
N	-2.504700	1.602820	-0.383575
N	-2.957988	2.094616	0.756475
N	-1.947377	1.489932	-2.542886
N	-0.031291	-0.921524	0.614528
N	2.110230	-0.031410	0.726042
N	2.170263	-2.246908	0.027893
N	4.136599	-0.974589	0.312702
C	-2.013491	0.342818	-0.599750
C	-3.364147	3.330690	0.730146
C	-3.831836	3.912703	2.027840
C	-2.445807	2.260644	-1.589070
C	-2.751314	4.762452	2.707282
C	-3.346442	4.123569	-0.452018
C	-2.897427	3.588945	-1.617827
C	-1.681830	0.336668	-1.943282
C	-1.553364	3.950941	3.177276
C	0.741866	0.184438	0.828406
C	2.825574	-1.140434	0.339372
C	2.897918	-3.289984	-0.357179
C	4.849216	-2.024934	-0.066143
C	4.280571	-3.242418	-0.424515
C	0.863772	-4.453838	-0.637875
C	6.763496	-0.686735	0.237575
H	-4.718472	4.525541	1.845719
H	-4.130165	3.099078	2.690490
H	-3.209082	5.269844	3.559783
H	-2.424952	5.555083	2.026777
H	-3.703069	5.143553	-0.408134
H	-2.870364	4.136531	-2.548838
H	-0.832945	4.589869	3.688329
H	-1.858622	3.171020	3.875629
H	-1.034219	3.456010	2.357916
H	2.669091	0.788164	0.909643
H	4.873799	-4.088094	-0.736089
H	0.590154	-5.453558	-0.962845
H	0.406375	-3.722826	-1.305986
H	0.486939	-4.292962	0.373030
H	7.833788	-0.836145	0.123380
H	6.543013	-0.408784	1.268516
H	6.437230	0.121386	-0.417634
H	0.434306	-1.782787	0.309620

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	1.699077
S2	C15	1.744544
S2	N11	1.672854
S2	O3	1.443982
S2	O4	1.434023
O5	C24	1.205853
O6	C29	1.422084
O6	C26	1.318920
O7	C30	1.418623
O7	C27	1.320869
N8	C18	1.374561
N8	C15	1.369534
N8	N9	1.321759
N9	C16	1.301360
N10	C22	1.326672
N10	C18	1.323705
N11	C24	1.366260
N11	H48	1.025438
N12	C24	1.389060
N12	C25	1.375196
N12	H40	1.008829
N13	C26	1.328823
N13	C25	1.323154
N14	C27	1.324602
N14	C25	1.321742
C15	C22	1.383877
C16	C17	1.497158
C16	C20	1.423546
C17	C19	1.533376
C17	H31	1.093097
C17	H32	1.090913
C18	C21	1.403272
C19	C23	1.521358
C19	H34	1.094469
C19	H33	1.092591
C20	C21	1.358877
C20	H35	1.081423
C21	H36	1.080446
C23	H38	1.090484
C23	H37	1.090141
C23	H39	1.088953
C26	C28	1.385109
C27	C28	1.390703
C28	H41	1.078965
C29	H43	1.090854
C29	H44	1.090786
C29	H42	1.086238
C30	H47	1.090325
C30	H46	1.090279
C30	H45	1.086687

Total SCF energy

	Value	Units
Total Energy	-2238.46803879	Eh
Nuclear Repulsion	3487.66225518	Eh
Electronic Energy	-5726.13029397	Eh
One Electron Energy	-10007.21685556	Eh
Two Electron Energy	4281.08656160	Eh
Potential Energy	-4469.94996966	Eh
Kinetic Energy	2231.48193087	Eh
Virial Ratio	2.00313070
Dispersion correction	-0.027096929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74666	-5.56844	1.17822
y	19.53999	-18.25172	1.28827
z	19.57224	-19.65437	-0.08214
μ [Debye]			4.44241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46803879	Eh
Final Single Point Energy	-2238.49513572
Nuclear Repulsion	3487.66225518	Eh
Dispersion correction	-0.027096929	Eh

Report data

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