piperalin_CONF48_gas

Title:	piperalin_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435204
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_CONF48_gas
Cl	3.487435	-1.485947	-1.938157
Cl	5.152571	0.000523	0.274687
O	-1.257782	-1.669900	0.138264
O	-1.219403	-0.713081	2.170303
N	-2.737733	0.986150	-0.545928
C	-4.075060	1.354258	-0.098964
C	-3.967004	2.068648	1.248680
C	-1.832148	2.108486	-0.685507
C	-3.036485	3.272972	1.182546
C	-1.680538	2.847549	0.635487
C	-2.687606	0.042849	-1.635964
C	-4.893274	2.160084	-1.114516
C	-3.189399	-1.346271	-1.240318
C	-2.680174	-1.795580	0.116580
C	-0.674496	-1.043840	1.152485
C	0.773058	-0.805037	0.893726
C	1.392670	-1.208300	-0.282792
C	1.517045	-0.150580	1.869874
C	2.742148	-0.966106	-0.479831
C	2.861359	0.096852	1.672428
C	3.481315	-0.309779	0.499242
H	-4.621981	0.422425	0.079859
H	-3.577443	1.357796	1.982594
H	-4.963161	2.365811	1.585792
H	-2.143008	2.817165	-1.472299
H	-0.858025	1.721396	-0.995358
H	-2.926663	3.717436	2.173944
H	-3.465848	4.052854	0.545717
H	-1.028084	3.712555	0.495843
H	-1.190762	2.184590	1.353753
H	-3.229379	0.372665	-2.537243
H	-1.642928	-0.045173	-1.942218
H	-4.451660	3.131489	-1.337593
H	-5.002460	1.627144	-2.060044
H	-5.898018	2.340402	-0.730003
H	-4.281915	-1.382039	-1.207463
H	-2.893803	-2.055112	-2.017999
H	-2.927787	-2.844150	0.297404
H	-3.119204	-1.203391	0.917624
H	0.835387	-1.719685	-1.054079
H	1.038250	0.164954	2.786171
H	3.441952	0.606332	2.428559

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	1.718256
Cl2	C21	1.714587
O3	C15	1.326958
O3	C14	1.428098
O4	C15	1.200949
N5	C6	1.457300
N5	C11	1.442397
N5	C8	1.448863
C6	C12	1.533028
C6	C7	1.529109
C6	H22	1.095177
C7	C9	1.523363
C7	H23	1.093480
C7	H24	1.092831
C8	H25	1.103586
C8	C10	1.521258
C8	H26	1.093052
C9	H27	1.092007
C9	H28	1.094587
C9	C10	1.522777
C10	H30	1.093298
C10	H29	1.092443
C11	C13	1.529048
C11	H31	1.102089
C11	H32	1.092196
C12	H33	1.090144
C12	H35	1.090814
C12	H34	1.090857
C13	H37	1.092987
C13	H36	1.093595
C13	C14	1.517353
C14	H38	1.092478
C14	H39	1.088626
C15	C16	1.489764
C16	C18	1.390933
C16	C17	1.389509
C17	C19	1.385126
C17	H40	1.080260
C18	C20	1.381082
C18	H41	1.080929
C19	C21	1.391300
C20	H42	1.080922
C20	C21	1.387825

Total SCF energy

	Value	Units
Total Energy	-1748.06743111	Eh
Nuclear Repulsion	2018.79316714	Eh
Electronic Energy	-3766.86059824	Eh
One Electron Energy	-6409.73231682	Eh
Two Electron Energy	2642.87171858	Eh
Potential Energy	-3491.11931759	Eh
Kinetic Energy	1743.05188648	Eh
Virial Ratio	2.00287745
Dispersion correction	-0.023473298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.42931	59.64024	-0.78907
y	20.92994	-20.81186	0.11808
z	0.85498	-1.18773	-0.33275
μ [Debye]			2.19729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06743111	Eh
Final Single Point Energy	-1748.0909044
Nuclear Repulsion	2018.79316714	Eh
Dispersion correction	-0.023473298	Eh

Report data

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