chlorsulfuron_CONF12_gas

Title:	chlorsulfuron_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428289
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12ClN5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
chlorsulfuron_CONF12_gas
Cl	1.287744	-0.207960	2.237859
S	1.696129	-1.208157	-0.845997
O	2.167173	-1.382013	-2.195695
O	1.428946	-2.344202	0.004271
O	0.915852	1.422587	-2.082849
O	-3.459141	-1.806237	1.111846
N	0.250125	-0.371819	-0.847356
N	-1.241254	1.317443	-1.423472
N	-3.457724	1.561326	-0.966404
N	-2.295049	-0.304596	-0.132831
N	-4.584354	-0.046537	0.335074
C	2.804443	-0.083261	-0.030637
C	2.638359	0.300510	1.296835
C	3.885651	0.392237	-0.759031
C	3.562265	1.144974	1.891098
C	4.810250	1.231394	-0.162256
C	0.059377	0.816140	-1.497376
C	4.648040	1.602536	1.162464
C	-2.364763	0.832083	-0.817742
C	-4.541754	1.073940	-0.367919
C	-3.433621	-0.695163	0.418770
C	-5.805635	1.848332	-0.522699
C	-2.260113	-2.560654	1.245239
H	-0.536049	-0.780035	-0.334096
H	3.993877	0.106045	-1.795075
H	3.427060	1.441264	2.921866
H	5.650389	1.597818	-0.735193
H	5.365325	2.258622	1.636884
H	-6.166969	1.757723	-1.548427
H	-6.572801	1.477554	0.150509
H	-5.629022	2.907219	-0.341017
H	-2.521227	-3.418227	1.858144
H	-1.473254	-1.990520	1.740374
H	-1.889218	-2.908477	0.280409
H	-1.371221	2.190389	-1.914234

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	C13	1.722855
S2	C12	1.777235
S2	N7	1.670446
S2	O4	1.443932
S2	O3	1.440067
O5	C17	1.201710
O6	C23	1.422887
O6	C21	1.309768
N7	C17	1.367537
N7	H24	1.023790
N8	C17	1.395854
N8	C19	1.365561
N8	H35	1.009838
N9	C20	1.330733
N9	C19	1.322293
N10	C19	1.328910
N10	C21	1.324067
N11	C21	1.323596
N11	C20	1.323436
C12	C13	1.391778
C12	C14	1.387684
C13	C15	1.385594
C14	C16	1.383910
C14	H25	1.080280
C15	C18	1.385344
C15	H26	1.080995
C16	C18	1.385259
C16	H27	1.080906
C18	H28	1.081675
C20	C22	1.490314
C22	H29	1.091279
C22	H31	1.088780
C22	H30	1.085923
C23	H34	1.090615
C23	H33	1.090577
C23	H32	1.085939

Total SCF energy

	Value	Units
Total Energy	-1897.71018319	Eh
Nuclear Repulsion	2355.63591854	Eh
Electronic Energy	-4253.34610173	Eh
One Electron Energy	-7286.93751759	Eh
Two Electron Energy	3033.59141586	Eh
Potential Energy	-3789.79482402	Eh
Kinetic Energy	1892.08464083	Eh
Virial Ratio	2.00297320
Dispersion correction	-0.018535099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.02790	8.86574	-0.16216
y	4.78738	-3.64872	1.13866
z	-0.77697	1.71855	0.94158
μ [Debye]			3.77816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.71018319	Eh
Final Single Point Energy	-1897.72871829
Nuclear Repulsion	2355.63591854	Eh
Dispersion correction	-0.018535099	Eh

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