piperalin_CONF180_octanol

Title:	piperalin_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435153
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_CONF180_octanol
Cl	5.072302	-2.910950	-0.400108
Cl	5.578259	0.042017	0.542895
O	-0.924681	-1.230625	0.369816
O	-0.202065	-3.224219	-0.327466
N	-4.030748	1.725710	-0.149151
C	-4.656534	2.345278	-1.314913
C	-5.745480	3.309438	-0.842413
C	-3.441267	2.686415	0.765815
C	-5.208828	4.347986	0.135503
C	-4.488751	3.658725	1.286586
C	-3.132840	0.632065	-0.470106
C	-3.682837	3.016693	-2.287370
C	-3.178743	-0.463041	0.591765
C	-2.297862	-1.650542	0.281367
C	0.014431	-2.095937	0.044573
C	1.382388	-1.530545	0.186826
C	2.459633	-2.352389	-0.123578
C	1.611832	-0.224824	0.611147
C	3.753241	-1.875766	-0.013579
C	2.905319	0.252323	0.718555
C	3.978842	-0.567956	0.406660
H	-5.150753	1.536512	-1.864132
H	-6.534320	2.731042	-0.352050
H	-6.203365	3.794419	-1.708206
H	-2.613148	3.250457	0.303448
H	-3.001278	2.145082	1.606630
H	-6.027084	4.966869	0.511365
H	-4.519756	5.028000	-0.374521
H	-4.011548	4.392396	1.940658
H	-5.212159	3.110981	1.898224
H	-3.445790	0.192239	-1.421405
H	-2.098695	0.977800	-0.620481
H	-4.220443	3.381316	-3.164760
H	-3.160141	3.868291	-1.849793
H	-2.926027	2.316105	-2.645255
H	-2.927102	-0.068824	1.580092
H	-4.202876	-0.837680	0.660377
H	-2.500026	-2.036297	-0.721031
H	-2.471339	-2.457995	0.996035
H	2.293561	-3.369222	-0.453020
H	0.793813	0.435821	0.860462
H	3.081501	1.267416	1.046728

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	1.720736
Cl2	C21	1.717196
O3	C15	1.317755
O3	C14	1.438673
O4	C15	1.207603
N5	C8	1.451759
N5	C6	1.460984
N5	C11	1.450969
C6	C12	1.531194
C6	H22	1.095443
C6	C7	1.529269
C7	C9	1.524105
C7	H24	1.092915
C7	H23	1.094197
C8	H26	1.092521
C8	C10	1.521122
C8	H25	1.103498
C9	C10	1.522690
C9	H27	1.092626
C9	H28	1.094241
C10	H29	1.092614
C10	H30	1.094278
C11	H31	1.093780
C11	C13	1.526085
C11	H32	1.100728
C12	H34	1.090827
C12	H33	1.091688
C12	H35	1.091635
C13	H36	1.093399
C13	H37	1.092662
C13	C14	1.510780
C14	H39	1.092165
C14	H38	1.092922
C15	C16	1.487014
C16	C17	1.390049
C16	C18	1.391977
C17	C19	1.383001
C17	H40	1.081694
C18	C20	1.382865
C18	H41	1.080632
C19	C21	1.392072
C20	H42	1.081273
C20	C21	1.386574

Solvation input


CPCM Dielectric	-0.01754910Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.08952186	Eh
Nuclear Repulsion	1863.83470511	Eh
Electronic Energy	-3611.92422698	Eh
One Electron Energy	-6099.39511617	Eh
Two Electron Energy	2487.47088919	Eh
Potential Energy	-3491.10030398	Eh
Kinetic Energy	1743.01078212	Eh
Virial Ratio	2.00291377
Dispersion correction	-0.018846515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.39925	74.22164	-1.17760
y	36.27596	-34.71753	1.55843
z	-3.70725	3.96637	0.25912
μ [Debye]			5.00843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08952186	Eh
Final Single Point Energy	-1748.10836838
CPCM Dielectric	-0.0175491	Eh
Nuclear Repulsion	1863.83470511	Eh
Dispersion correction	-0.018846515	Eh

Report data

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