diclocymet_CONF61_gas

Title:	diclocymet_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400093
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_CONF61_gas
Cl	1.111513	-1.893039	-1.233247
Cl	5.310338	1.378916	-0.763462
O	-2.381967	-1.926725	0.618047
N	-1.041292	-0.131987	0.356817
N	-1.949664	1.325334	-2.596645
C	-4.330352	0.503171	-0.192343
C	-3.147450	-0.244110	-0.891574
C	-5.078238	-0.459047	0.730677
C	-3.820214	1.698340	0.611769
C	-5.294653	0.989547	-1.277090
C	-2.145023	-0.859148	0.096895
C	-0.014155	-0.587767	1.279296
C	1.324523	-0.091250	0.782546
C	-2.487186	0.625358	-1.858436
C	-0.349712	-0.190781	2.710663
C	1.906283	-0.629449	-0.366746
C	2.021727	0.924538	1.425824
C	3.126581	-0.186728	-0.848859
C	3.242303	1.389744	0.964692
C	3.788493	0.825182	-0.173730
H	-3.568140	-1.088393	-1.446124
H	-4.481338	-0.778383	1.582590
H	-5.969966	0.035637	1.118728
H	-5.400932	-1.356685	0.201741
H	-4.661070	2.223533	1.066735
H	-3.154059	1.395455	1.420770
H	-3.291330	2.419264	-0.014775
H	-6.149088	1.489870	-0.819358
H	-5.681616	0.157619	-1.868870
H	-4.827811	1.699979	-1.960233
H	-0.010458	-1.679461	1.233629
H	-0.887137	0.739988	-0.123967
H	0.422663	-0.522737	3.404597
H	-1.284549	-0.666693	3.002072
H	-0.475711	0.886989	2.820385
H	1.609288	1.370111	2.320520
H	3.553591	-0.626904	-1.738667
H	3.761136	2.180409	1.487736

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	1.726019
Cl2	C20	1.723490
O3	C11	1.211389
N4	C12	1.453862
N4	H32	1.007600
N4	C11	1.347050
N5	C14	1.150586
C6	C9	1.528158
C6	C10	1.530723
C6	C7	1.564164
C6	C8	1.528778
C7	C11	1.536295
C7	H21	1.094221
C7	C14	1.458336
C8	H24	1.090715
C8	H22	1.088127
C8	H23	1.091089
C9	H27	1.091791
C9	H25	1.090807
C9	H26	1.090864
C10	H28	1.090826
C10	H30	1.090568
C10	H29	1.091810
C12	C13	1.511737
C12	H31	1.092655
C12	C15	1.522829
C13	C17	1.389865
C13	C16	1.396057
C15	H34	1.088729
C15	H33	1.090093
C15	H35	1.090643
C16	C18	1.384761
C17	H36	1.081260
C17	C19	1.385231
C18	H37	1.080671
C18	C20	1.384879
C19	C20	1.383134
C19	H38	1.080701

Total SCF energy

	Value	Units
Total Energy	-1687.67293050	Eh
Nuclear Repulsion	1813.31221830	Eh
Electronic Energy	-3500.98514881	Eh
One Electron Energy	-5915.75745454	Eh
Two Electron Energy	2414.77230574	Eh
Potential Energy	-3370.59701793	Eh
Kinetic Energy	1682.92408743	Eh
Virial Ratio	2.00282178
Dispersion correction	-0.021513098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.37583	44.92111	-0.45471
y	7.14585	-6.59154	0.55432
z	15.66489	-14.46230	1.20259
μ [Debye]			3.55876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.6729305	Eh
Final Single Point Energy	-1687.6944436
Nuclear Repulsion	1813.3122183	Eh
Dispersion correction	-0.021513098	Eh

Report data

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