piperalin_CONF72_gas

Title:	piperalin_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435193
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
piperalin_CONF72_gas
Cl	3.012888	1.796534	0.042310
Cl	5.176597	-0.486295	0.053207
O	-1.306358	-0.721187	1.355750
O	-0.895478	-2.920214	1.487501
N	-2.978568	0.953822	-0.747378
C	-4.320215	1.519676	-0.749633
C	-4.278830	2.897728	-0.086187
C	-1.992153	1.764224	-1.429503
C	-3.251503	3.816460	-0.737464
C	-1.889925	3.135005	-0.778382
C	-2.907489	-0.461875	-1.021227
C	-4.994241	1.569201	-2.125992
C	-3.358065	-1.315839	0.163321
C	-2.719279	-0.899558	1.476698
C	-0.524580	-1.789538	1.316067
C	0.888629	-1.424477	1.022144
C	1.262014	-0.119231	0.724757
C	1.848504	-2.430565	1.018831
C	2.580437	0.177241	0.422320
C	3.165344	-2.134655	0.725530
C	3.538366	-0.832169	0.423675
H	-4.939124	0.877142	-0.114217
H	-4.019699	2.765587	0.968617
H	-5.273520	3.349456	-0.113081
H	-2.195829	1.883217	-2.507339
H	-1.027509	1.256306	-1.358707
H	-3.192514	4.761155	-0.192369
H	-3.564012	4.073910	-1.754604
H	-1.164369	3.747509	-1.318090
H	-1.512674	3.009974	0.240825
H	-3.475431	-0.768047	-1.913292
H	-1.867850	-0.705809	-1.249915
H	-4.479363	2.230035	-2.823603
H	-5.043508	0.582800	-2.588614
H	-6.019118	1.930309	-2.032145
H	-4.441914	-1.256717	0.300543
H	-3.143082	-2.364247	-0.053272
H	-2.945573	-1.620444	2.264785
H	-3.084477	0.078530	1.782888
H	0.531801	0.677596	0.723575
H	1.559824	-3.447442	1.245494
H	3.914736	-2.913707	0.724520

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	C19	1.718584
Cl2	C21	1.714840
O3	C15	1.324434
O3	C14	1.429262
O4	C15	1.202241
N5	C6	1.456095
N5	C11	1.443691
N5	C8	1.447432
C6	C12	1.533339
C6	C7	1.530000
C6	H22	1.095286
C7	C9	1.524346
C7	H23	1.094176
C7	H24	1.092790
C8	H25	1.103347
C8	C10	1.521003
C8	H26	1.092488
C9	H27	1.092271
C9	H28	1.094768
C9	C10	1.523138
C10	H29	1.092189
C10	H30	1.093953
C11	C13	1.528210
C11	H31	1.100945
C11	H32	1.092086
C12	H33	1.090166
C12	H35	1.090678
C12	H34	1.090611
C13	H36	1.094100
C13	C14	1.518650
C13	H37	1.091920
C14	H38	1.091772
C14	H39	1.088016
C15	C16	1.488899
C16	C18	1.390534
C16	C17	1.389792
C17	C19	1.384775
C17	H40	1.080808
C18	C20	1.381179
C18	H41	1.081088
C19	C21	1.391596
C20	C21	1.388068
C20	H42	1.080977

Total SCF energy

	Value	Units
Total Energy	-1748.06753224	Eh
Nuclear Repulsion	1985.26777138	Eh
Electronic Energy	-3733.33530362	Eh
One Electron Energy	-6342.44866878	Eh
Two Electron Energy	2609.11336516	Eh
Potential Energy	-3491.12156968	Eh
Kinetic Energy	1743.05403744	Eh
Virial Ratio	2.00287627
Dispersion correction	-0.022136547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.62218	59.82357	-0.79861
y	12.04025	-11.76795	0.27231
z	-10.95543	10.72711	-0.22831
μ [Debye]			2.22179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06753224	Eh
Final Single Point Energy	-1748.08966879
Nuclear Repulsion	1985.26777138	Eh
Dispersion correction	-0.022136547	Eh

Report data

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