diclocymet_CONF18_gas

Title:	diclocymet_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400103
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_CONF18_gas
Cl	1.302555	2.062401	-1.274880
Cl	3.997860	-0.136771	2.780891
O	-1.407265	-2.025898	-0.260595
N	-0.944836	-0.323888	-1.672512
N	-3.874154	1.308750	-2.254296
C	-2.911562	0.501641	0.992834
C	-3.018281	-0.272552	-0.364069
C	-4.278389	1.119399	1.296990
C	-2.551537	-0.466906	2.119532
C	-1.856199	1.601766	0.902387
C	-1.708223	-0.966918	-0.767667
C	0.400905	-0.755250	-2.030556
C	1.323104	-0.621452	-0.834387
C	-3.513089	0.603694	-1.419594
C	0.427428	-2.115967	-2.715245
C	1.772335	0.629469	-0.415613
C	1.727500	-1.717164	-0.080605
C	2.591546	0.795106	0.688594
C	2.546002	-1.585803	1.028193
C	2.975032	-0.325147	1.405125
H	-3.752542	-1.073672	-0.235559
H	-5.061081	0.359132	1.337294
H	-4.254456	1.614888	2.268412
H	-4.572280	1.864798	0.557279
H	-1.559357	-0.897726	2.005738
H	-2.572867	0.067223	3.070705
H	-3.264393	-1.289929	2.187636
H	-1.846521	2.181356	1.826389
H	-2.055241	2.300066	0.087289
H	-0.852850	1.196983	0.769034
H	0.733375	-0.031507	-2.776512
H	-1.239193	0.577428	-2.010273
H	-0.193882	-2.080815	-3.609242
H	0.057238	-2.919926	-2.085359
H	1.444781	-2.355435	-3.025458
H	1.389525	-2.704730	-0.358364
H	2.924242	1.780397	0.982006
H	2.840339	-2.456525	1.596598

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	1.735606
Cl2	C20	1.724643
O3	C11	1.212079
N4	C12	1.457837
N4	C11	1.347216
N4	H32	1.006528
N5	C14	1.150739
C6	C10	1.527170
C6	C8	1.530474
C6	C7	1.565870
C6	C9	1.528774
C7	C11	1.536648
C7	H21	1.094279
C7	C14	1.458347
C8	H24	1.090488
C8	H23	1.090753
C8	H22	1.091896
C9	H25	1.087647
C9	H26	1.091091
C9	H27	1.090949
C10	H28	1.090779
C10	H29	1.091616
C10	H30	1.090111
C12	C13	1.516302
C12	C15	1.523500
C12	H31	1.091234
C13	C16	1.393551
C13	C17	1.390075
C15	H35	1.090222
C15	H33	1.089262
C15	H34	1.086346
C16	C18	1.384852
C17	C19	1.384426
C17	H36	1.080122
C18	C20	1.383996
C18	H37	1.080544
C19	H38	1.080683
C19	C20	1.383979

Total SCF energy

	Value	Units
Total Energy	-1687.67181155	Eh
Nuclear Repulsion	1870.21380667	Eh
Electronic Energy	-3557.88561822	Eh
One Electron Energy	-6029.56839731	Eh
Two Electron Energy	2471.68277909	Eh
Potential Energy	-3370.59400417	Eh
Kinetic Energy	1682.92219262	Eh
Virial Ratio	2.00282225
Dispersion correction	-0.023438935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.78055	28.15963	0.37909
y	-6.36522	6.09227	-0.27294
z	0.63072	-0.31252	0.31820
μ [Debye]			1.43664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67181155	Eh
Final Single Point Energy	-1687.69525048
Nuclear Repulsion	1870.21380667	Eh
Dispersion correction	-0.023438935	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License