diclocymet_CONF67_gas

Title:	diclocymet_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400091
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_CONF67_gas
Cl	2.225230	-2.737304	-0.056809
Cl	5.322584	1.584663	-0.520655
O	-2.491045	-1.911030	0.394831
N	-1.041268	-0.196075	0.184536
N	-2.052666	1.704103	-2.425254
C	-4.365620	0.621856	-0.053872
C	-3.236802	-0.052804	-0.902971
C	-5.136634	-0.440131	0.730223
C	-3.772806	1.649442	0.908603
C	-5.335363	1.314122	-1.014692
C	-2.212542	-0.818918	-0.050121
C	-0.000328	-0.811519	0.995763
C	1.341872	-0.245191	0.598136
C	-2.591868	0.925724	-1.771177
C	-0.265354	-0.624321	2.488177
C	2.392569	-1.025405	0.123009
C	1.576802	1.123270	0.719718
C	3.618705	-0.472009	-0.218915
C	2.784062	1.703295	0.377993
C	3.803846	0.892135	-0.091739
H	-3.706407	-0.801966	-1.547998
H	-5.985535	0.030285	1.228911
H	-5.529251	-1.218435	0.074441
H	-4.532510	-0.926751	1.492130
H	-4.571415	2.136282	1.469758
H	-3.100923	1.190097	1.635155
H	-3.223369	2.433203	0.383299
H	-6.161576	1.754184	-0.454694
H	-5.764141	0.606839	-1.727581
H	-4.860896	2.116335	-1.581163
H	-0.020802	-1.879828	0.784495
H	-0.835820	0.673439	-0.280825
H	0.517560	-1.104505	3.074764
H	-1.217529	-1.077307	2.760178
H	-0.293431	0.430741	2.763204
H	0.791010	1.764039	1.103275
H	4.416881	-1.102921	-0.582838
H	2.932330	2.768881	0.479159

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	1.729432
Cl2	C20	1.723406
O3	C11	1.211716
N4	H32	1.007385
N4	C12	1.456165
N4	C11	1.347175
N5	C14	1.150839
C6	C9	1.527652
C6	C10	1.530624
C6	C7	1.565364
C6	C8	1.528752
C7	C11	1.537333
C7	H21	1.094455
C7	C14	1.458506
C8	H23	1.090851
C8	H24	1.087321
C8	H22	1.091153
C9	H27	1.091836
C9	H25	1.090727
C9	H26	1.091010
C10	H28	1.090816
C10	H30	1.090667
C10	H29	1.091930
C12	C13	1.510078
C12	C15	1.527279
C12	H31	1.089191
C13	C16	1.392280
C13	C17	1.393793
C15	H34	1.088953
C15	H33	1.089778
C15	H35	1.090681
C16	C18	1.388009
C17	H36	1.084053
C17	C19	1.382274
C18	H37	1.080544
C18	C20	1.382512
C19	H38	1.080598
C19	C20	1.385131

Total SCF energy

	Value	Units
Total Energy	-1687.67196400	Eh
Nuclear Repulsion	1784.31821573	Eh
Electronic Energy	-3471.99017973	Eh
One Electron Energy	-5857.53781653	Eh
Two Electron Energy	2385.54763680	Eh
Potential Energy	-3370.58343070	Eh
Kinetic Energy	1682.91146670	Eh
Virial Ratio	2.00282873
Dispersion correction	-0.020892240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.05956	48.55606	-0.50350
y	8.72647	-8.20663	0.51984
z	11.17083	-10.23885	0.93199
μ [Debye]			2.99926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.671964	Eh
Final Single Point Energy	-1687.69285623
Nuclear Repulsion	1784.31821573	Eh
Dispersion correction	-0.020892240	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License