CHLORSULFURON_2

Title:	CHLORSULFURON_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285674
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H13ClN5O4S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
CHLORSULFURON_2
Cl	-3.037289	-1.423014	1.842524
S	-2.537774	-0.778764	-1.347533
O	-3.339998	-1.945478	-1.278044
O	-2.242354	-0.131579	-2.571579
O	0.144122	0.590312	-0.847250
O	4.032619	2.227548	-0.337408
N	-1.053188	-1.339892	-0.714192
N	1.192261	-1.325638	-0.172040
N	3.388660	-1.620884	0.407090
N	2.653067	0.489130	-0.247816
N	4.890323	0.208304	0.329993
C	-3.062700	0.428562	-0.181368
C	-3.319952	0.138080	1.159830
C	-3.281061	1.710801	-0.671451
C	-3.802653	1.131917	1.992827
C	-3.770238	2.697811	0.164548
C	0.066699	-0.593046	-0.607341
C	-4.032088	2.404076	1.492584
C	2.430777	-0.814965	0.000466
C	4.597477	-1.081366	0.560953
C	3.911397	0.971123	-0.072321
C	5.706536	-1.956538	1.009165
C	5.337698	2.840841	-0.186814
H	-1.098785	-2.289513	-0.379366
H	-3.068012	1.915918	-1.710825
H	-4.001732	0.899960	3.029786
H	-3.948173	3.690992	-0.223722
H	-4.418834	3.169172	2.152829
H	1.132048	-2.316244	0.009117
H	5.343733	-2.944586	1.271883
H	6.438826	-2.034382	0.202986
H	6.216983	-1.493838	1.853462
H	6.046535	2.355509	-0.852202
H	5.663880	2.752968	0.845977
H	5.185852	3.877289	-0.464005
H	1.855563	1.052949	-0.566974

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.727132
S2	C12	1.758728
S2	N7	1.708795
S2	O3	1.417608
S2	O4	1.415772
O5	C17	1.209912
O6	C23	1.449841
O6	C21	1.289794
N7	C17	1.350312
N7	H24	1.007952
N8	C17	1.411761
N8	C19	1.350728
N8	H29	1.008833
N9	C20	1.332664
N9	C19	1.316202
N10	C21	1.358864
N10	C19	1.346002
N10	H36	1.027505
N11	C20	1.342516
N11	C21	1.304625
C12	C13	1.396199
C12	C14	1.389964
C13	C15	1.383689
C14	C16	1.382887
C14	H25	1.080630
C15	C18	1.386100
C15	H26	1.081074
C16	C18	1.385108
C16	H27	1.081121
C18	H28	1.082066
C20	C22	1.482171
C22	H31	1.091894
C22	H32	1.089718
C22	H30	1.084844
C23	H34	1.086634
C23	H33	1.086618
C23	H35	1.083567

Total SCF energy

	Value	Units
Total Energy	-1898.08371251	Eh
Nuclear Repulsion	2288.92627843	Eh
Electronic Energy	-4187.00999094	Eh
One Electron Energy	-7130.58771098	Eh
Two Electron Energy	2943.57772004	Eh
Potential Energy	-3790.59604471	Eh
Kinetic Energy	1892.51233220	Eh
Virial Ratio	2.00294391
Dispersion correction	-0.016390163	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.99538	-20.07282	4.92256
y	10.34584	-9.36342	0.98242
z	2.42350	-1.03097	1.39254
μ [Debye]			13.24078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1898.08371251	Eh
Final Single Point Energy	-1898.10012373
Nuclear Repulsion	2288.92627843	Eh
Zero point vibrational energy	0.26744511	Eh
Dispersion correction	-0.016390163	Eh


Total enthalpy	-1897.81012055	Eh
Final Gibbs free energy	-1897.88211977	Eh

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