piperalin_CONF88_octanol

Title:	piperalin_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435092
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_CONF88_octanol
Cl	4.063915	-2.134885	-1.955283
Cl	6.079419	-2.147099	0.456308
O	-0.336136	-0.505593	0.247190
O	-0.000296	-0.152869	2.425927
N	-4.045843	1.488547	-0.594942
C	-5.317050	1.702208	0.093612
C	-5.366156	3.133745	0.628733
C	-3.808295	2.421723	-1.681663
C	-5.126044	4.167551	-0.464659
C	-3.822984	3.858721	-1.186821
C	-3.819578	0.109849	-0.985350
C	-6.561753	1.359548	-0.730375
C	-2.341484	-0.264898	-1.014286
C	-1.710646	-0.099350	0.349618
C	0.404188	-0.483040	1.337158
C	1.805355	-0.907958	1.083740
C	2.235920	-1.288362	-0.182202
C	2.701369	-0.916219	2.147769
C	3.551168	-1.670463	-0.379425
C	4.014512	-1.297594	1.950801
C	4.444219	-1.676245	0.687445
H	-5.312980	1.030879	0.959360
H	-4.598050	3.245791	1.400059
H	-6.328042	3.303932	1.118413
H	-4.542061	2.305833	-2.497757
H	-2.833516	2.204453	-2.123662
H	-5.101529	5.171857	-0.035700
H	-5.952996	4.160724	-1.181084
H	-3.674602	4.534788	-2.032031
H	-2.979640	4.011205	-0.506289
H	-4.324162	-0.540036	-0.264278
H	-4.260829	-0.126260	-1.965867
H	-6.544273	0.323700	-1.073647
H	-7.459416	1.477404	-0.120441
H	-6.680759	1.994522	-1.609149
H	-2.260645	-1.306605	-1.336075
H	-1.802614	0.335117	-1.752139
H	-2.222657	-0.720121	1.089655
H	-1.759741	0.937931	0.681948
H	1.559101	-1.291657	-1.024880
H	2.379922	-0.623291	3.137840
H	4.708888	-1.301451	2.779831

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	1.721025
Cl2	C21	1.717267
O3	C14	1.436942
O3	C15	1.317808
O4	C15	1.207492
N5	C6	1.461412
N5	C11	1.450663
N5	C8	1.451967
C6	H22	1.095545
C6	C12	1.531553
C6	C7	1.529073
C7	C9	1.523783
C7	H24	1.092692
C7	H23	1.094297
C8	H26	1.092137
C8	H25	1.103564
C8	C10	1.519884
C9	H27	1.092354
C9	H28	1.094149
C9	C10	1.521466
C10	H29	1.092458
C10	H30	1.094351
C11	H32	1.100847
C11	H31	1.094029
C11	C13	1.525134
C12	H33	1.091385
C12	H35	1.090687
C12	H34	1.091654
C13	C14	1.511819
C13	H37	1.093081
C13	H36	1.093269
C14	H39	1.090324
C14	H38	1.093237
C15	C16	1.485949
C16	C18	1.391067
C16	C17	1.390217
C17	C19	1.383754
C17	H40	1.080833
C18	C20	1.381516
C18	H41	1.081377
C19	C21	1.391325
C20	C21	1.387117
C20	H42	1.081417

Solvation input


CPCM Dielectric	-0.01640979Eh
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	-1748.08936940	Eh
Nuclear Repulsion	1859.12841892	Eh
Electronic Energy	-3607.21778832	Eh
One Electron Energy	-6090.28063248	Eh
Two Electron Energy	2483.06284416	Eh
Potential Energy	-3491.11800172	Eh
Kinetic Energy	1743.02863232	Eh
Virial Ratio	2.00290342
Dispersion correction	-0.018940067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.41860	78.21071	-1.20789
y	33.80953	-33.65294	0.15658
z	-3.64374	3.05536	-0.58838
μ [Debye]			3.43822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0893694	Eh
Final Single Point Energy	-1748.10830947
CPCM Dielectric	-0.01640979	Eh
Nuclear Repulsion	1859.12841892	Eh
Dispersion correction	-0.018940067	Eh

Report data

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