diclocymet_CONF47_water

Title:	diclocymet_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400060
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_CONF47_water
Cl	0.963648	1.239167	2.120012
Cl	4.830493	0.827301	-1.529103
O	-1.581731	-1.679981	-0.945694
N	-1.113383	-0.938897	1.136861
N	-5.172763	-1.362311	-0.490142
C	-2.826410	1.189979	-1.024900
C	-3.010995	0.012122	-0.012035
C	-1.443271	1.804970	-0.816861
C	-2.976964	0.738805	-2.475492
C	-3.896885	2.233574	-0.707129
C	-1.829649	-0.955606	0.008804
C	0.116764	-1.696048	1.279153
C	1.282387	-1.007511	0.596101
C	-4.216479	-0.752773	-0.288470
C	0.383069	-2.038864	2.738324
C	1.736901	0.273286	0.902827
C	1.959839	-1.689368	-0.410424
C	2.821594	0.846711	0.258263
C	3.047768	-1.147459	-1.074481
C	3.471262	0.122530	-0.726462
H	-3.143855	0.451904	0.981281
H	-1.285710	2.113250	0.217808
H	-0.638561	1.122045	-1.096485
H	-1.341526	2.691089	-1.444892
H	-2.894055	1.606419	-3.131152
H	-2.208301	0.029301	-2.776203
H	-3.951257	0.284379	-2.665013
H	-4.906133	1.832950	-0.823724
H	-3.802742	3.083931	-1.383913
H	-3.798387	2.606062	0.314131
H	-0.034108	-2.641369	0.756431
H	-1.365903	-0.291256	1.868438
H	1.299147	-2.622711	2.814268
H	-0.432245	-2.644422	3.133239
H	0.490700	-1.160186	3.371599
H	1.625386	-2.683072	-0.680293
H	3.153048	1.841216	0.523214
H	3.549339	-1.708985	-1.850117

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	1.735623
Cl2	C20	1.728712
O3	C11	1.223621
N4	C12	1.451477
N4	C11	1.336349
N4	H32	1.009163
N5	C14	1.151819
C6	C9	1.526578
C6	C8	1.527929
C6	C10	1.528393
C6	C7	1.564389
C7	C14	1.454191
C7	C11	1.527256
C7	H21	1.094412
C8	H22	1.091055
C8	H24	1.090863
C8	H23	1.091849
C9	H25	1.090650
C9	H26	1.088424
C9	H27	1.091635
C10	H28	1.092097
C10	H30	1.091522
C10	H29	1.090874
C12	C15	1.522374
C12	H31	1.090703
C12	C13	1.516351
C13	C16	1.393235
C13	C17	1.391748
C15	H35	1.088438
C15	H34	1.089677
C15	H33	1.088965
C16	C18	1.385943
C17	C19	1.385001
C17	H36	1.082652
C18	H37	1.081250
C18	C20	1.384265
C19	C20	1.383234
C19	H38	1.080970

Solvation input


CPCM Dielectric	-0.04117893Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1687.68806908	Eh
Nuclear Repulsion	1843.32419750	Eh
Electronic Energy	-3531.01226657	Eh
One Electron Energy	-5975.30922362	Eh
Two Electron Energy	2444.29695705	Eh
Potential Energy	-3370.56774537	Eh
Kinetic Energy	1682.87967630	Eh
Virial Ratio	2.00285724
Dispersion correction	-0.022596696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.64783	28.20257	1.55474
y	1.16277	0.23630	1.39907
z	-2.19305	4.24636	2.05331
μ [Debye]			7.44997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68806908	Eh
Final Single Point Energy	-1687.71066577
CPCM Dielectric	-0.04117893	Eh
Nuclear Repulsion	1843.3241975	Eh
Dispersion correction	-0.022596696	Eh

Report data

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