halosulfuron_CONF9_gas

Title:	halosulfuron_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426686
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF9_gas
Cl	4.492989	2.324729	0.336564
S	0.995724	-1.591078	-1.501565
O	1.405010	-2.970954	-1.523940
O	0.589115	-0.914834	-2.706662
O	1.958172	2.914788	-1.196857
O	0.233879	1.504315	-1.041038
O	0.781997	-2.248382	1.378505
O	-5.206122	0.455859	3.042460
O	-3.957871	0.802102	-1.415168
N	3.438156	-1.198309	-0.273371
N	-0.269651	-1.391850	-0.449211
N	4.288079	-0.269236	0.135838
N	-1.277765	-1.367264	1.642280
N	-3.239850	-0.462568	2.340912
N	-2.609722	-0.284671	0.073557
C	2.305483	-0.659592	-0.753707
C	2.430163	0.719755	-0.658464
C	3.704439	0.882239	-0.092129
C	3.833325	-2.588718	-0.119628
C	1.415305	1.726634	-0.989151
C	-0.177637	-1.713824	0.879152
C	-2.424496	-0.673017	1.322968
C	-4.349417	0.208061	2.067792
C	-3.725866	0.389693	-0.185729
C	1.069239	3.989891	-1.468743
C	-4.662390	0.672952	0.796094
C	-4.894211	0.002264	4.349930
C	-2.987868	0.542515	-2.424288
H	-1.053852	-0.798594	-0.745924
H	3.949798	-3.068626	-1.086538
H	4.785316	-2.573860	0.399036
H	3.096222	-3.125939	0.467424
H	-1.194693	-1.615690	2.616655
H	0.366690	4.147377	-0.650085
H	1.695419	4.869615	-1.584316
H	0.506430	3.819812	-2.386650
H	-5.569332	1.219229	0.587825
H	-3.973474	0.450425	4.724620
H	-4.793846	-1.082615	4.389906
H	-5.727960	0.312399	4.974115
H	-2.830136	-0.527217	-2.569229
H	-2.033468	1.018302	-2.200743
H	-3.397800	0.965882	-3.337020

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	C18	1.698931
S2	C16	1.772689
S2	N11	1.657804
S2	O4	1.440450
S2	O3	1.439470
O5	C25	1.421257
O5	C20	1.322708
O6	C20	1.203281
O7	C21	1.206650
O8	C27	1.418631
O8	C23	1.321107
O9	C28	1.423592
O9	C24	1.317356
N10	C19	1.453627
N10	C16	1.343089
N10	N12	1.324008
N11	C21	1.369920
N11	H29	1.027114
N12	C18	1.310915
N13	C21	1.383022
N13	C22	1.378017
N13	H33	1.008971
N14	C23	1.324944
N14	C22	1.321098
N15	C24	1.329576
N15	C22	1.321419
C16	C17	1.388242
C17	C20	1.467343
C17	C18	1.403893
C19	H30	1.085722
C19	H32	1.084692
C19	H31	1.084214
C23	C26	1.389709
C24	C26	1.386106
C25	H34	1.090219
C25	H36	1.090062
C25	H35	1.085989
C26	H37	1.079045
C27	H38	1.090412
C27	H39	1.090245
C27	H40	1.086705
C28	H41	1.090969
C28	H42	1.089599
C28	H43	1.086445

Total SCF energy

	Value	Units
Total Energy	-2218.06538481	Eh
Nuclear Repulsion	3248.63275325	Eh
Electronic Energy	-5466.69813806	Eh
One Electron Energy	-9507.78575947	Eh
Two Electron Energy	4041.08762141	Eh
Potential Energy	-4429.36435853	Eh
Kinetic Energy	2211.29897372	Eh
Virial Ratio	2.00305993
Dispersion correction	-0.024916800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.61115	20.28601	-1.32513
y	0.63963	0.34600	0.98563
z	3.13273	-2.32975	0.80298
μ [Debye]			4.66767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.06538481	Eh
Final Single Point Energy	-2218.09030161
Nuclear Repulsion	3248.63275325	Eh
Dispersion correction	-0.024916800	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License