diclocymet_CONF34_gas

Title:	diclocymet_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400096
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF34_gas
Cl	1.019178	2.596876	-0.278214
Cl	4.284517	-0.544031	2.559322
O	-1.059000	-1.808340	-0.828028
N	-0.885713	0.294532	-1.632410
N	-4.121510	1.233217	-2.283789
C	-3.144476	0.065518	0.857887
C	-2.995302	-0.429276	-0.617860
C	-2.454437	-0.920180	1.801847
C	-2.543730	1.458256	1.038684
C	-4.638423	0.107810	1.185874
C	-1.545928	-0.719909	-1.041336
C	0.494847	0.192164	-2.085088
C	1.435723	-0.013270	-0.914219
C	-3.642881	0.490505	-1.546625
C	0.659153	-0.812298	-3.219617
C	1.734815	1.032756	-0.044630
C	2.039535	-1.237416	-0.652099
C	2.601929	0.886844	1.025816
C	2.912563	-1.416632	0.406655
C	3.191268	-0.346741	1.239288
H	-3.512972	-1.389773	-0.697448
H	-1.372142	-0.929453	1.680909
H	-2.666825	-0.638498	2.834212
H	-2.811235	-1.940486	1.655751
H	-2.688314	1.789570	2.067865
H	-1.471490	1.475676	0.844335
H	-3.021331	2.198674	0.393903
H	-4.785959	0.425037	2.219005
H	-5.100351	-0.875580	1.076188
H	-5.181519	0.807368	0.548631
H	0.721630	1.173890	-2.505233
H	-1.353598	1.174634	-1.769280
H	1.688864	-0.811627	-3.577081
H	0.016997	-0.523656	-4.050813
H	0.392250	-1.825336	-2.929885
H	1.821948	-2.082288	-1.288801
H	2.816102	1.722276	1.676739
H	3.367031	-2.380948	0.583829

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	C16	1.735848
Cl2	C20	1.725284
O3	C11	1.211314
N4	C12	1.456483
N4	H32	1.006096
N4	C11	1.346975
N5	C14	1.150703
C6	C10	1.530112
C6	C7	1.563619
C6	C8	1.529318
C6	C9	1.527515
C7	C11	1.537688
C7	H21	1.094016
C7	C14	1.458753
C8	H22	1.089070
C8	H23	1.090977
C8	H24	1.090721
C9	H26	1.089850
C9	H25	1.090819
C9	H27	1.091817
C10	H30	1.091061
C10	H28	1.090761
C10	H29	1.092000
C12	H31	1.091668
C12	C13	1.516043
C12	C15	1.524171
C13	C16	1.392771
C13	C17	1.389903
C15	H33	1.089993
C15	H34	1.089296
C15	H35	1.086935
C16	C18	1.385291
C17	H36	1.080066
C17	C19	1.383928
C18	C20	1.383699
C18	H37	1.080517
C19	C20	1.384060
C19	H38	1.080665

Total SCF energy

	Value	Units
Total Energy	-1687.67181585	Eh
Nuclear Repulsion	1855.94094259	Eh
Electronic Energy	-3543.61275844	Eh
One Electron Energy	-6001.06200916	Eh
Two Electron Energy	2457.44925072	Eh
Potential Energy	-3370.59056683	Eh
Kinetic Energy	1682.91875098	Eh
Virial Ratio	2.00282430
Dispersion correction	-0.022818597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.18185	29.51894	0.33709
y	-7.17828	7.05511	-0.12317
z	-3.37996	3.65650	0.27654
μ [Debye]			1.15161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67181585	Eh
Final Single Point Energy	-1687.69463445
Nuclear Repulsion	1855.94094259	Eh
Dispersion correction	-0.022818597	Eh

Report data

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