piperalin_CONF211_octanol

Title:	piperalin_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435142
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_CONF211_octanol
Cl	4.511353	-0.045828	-1.142178
Cl	6.196737	-1.914583	0.737857
O	-0.347012	-0.865685	0.503584
O	-0.344138	-2.482628	2.043817
N	-4.072093	1.994065	-0.704816
C	-5.264421	2.567538	-0.083909
C	-5.456426	3.995611	-0.594639
C	-4.133902	1.969101	-2.155329
C	-5.522903	4.057570	-2.115551
C	-4.305364	3.371245	-2.719629
C	-3.674602	0.723371	-0.131347
C	-6.537243	1.729297	-0.235395
C	-2.164969	0.507931	-0.190726
C	-1.776915	-0.742290	0.566880
C	0.242478	-1.752130	1.282109
C	1.720614	-1.758906	1.123620
C	2.360454	-0.973062	0.171201
C	2.473571	-2.583740	1.953644
C	3.738545	-1.018929	0.048835
C	3.849527	-2.624232	1.835916
C	4.486940	-1.845802	0.881094
H	-5.050500	2.631063	0.988519
H	-4.617257	4.606183	-0.247446
H	-6.359210	4.422230	-0.150033
H	-4.944447	1.320220	-2.528770
H	-3.205792	1.539573	-2.539071
H	-5.579219	5.097503	-2.446222
H	-6.435426	3.572051	-2.474802
H	-4.390235	3.316577	-3.807672
H	-3.406825	3.956505	-2.500272
H	-3.978161	0.715865	0.919627
H	-4.187853	-0.130533	-0.601805
H	-6.863032	1.627941	-1.271605
H	-6.405265	0.722416	0.165523
H	-7.357997	2.188312	0.319080
H	-1.823214	0.433197	-1.226321
H	-1.669705	1.372914	0.256834
H	-2.233888	-1.634465	0.130502
H	-2.095378	-0.674727	1.609580
H	1.798578	-0.324365	-0.486082
H	1.990745	-3.197598	2.701491
H	4.431888	-3.263731	2.485059

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	1.721241
Cl2	C21	1.717164
O3	C14	1.436612
O3	C15	1.318857
O4	C15	1.207454
N5	C6	1.461521
N5	C8	1.452044
N5	C11	1.449665
C6	H22	1.095399
C6	C7	1.528759
C6	C12	1.531559
C7	C9	1.523624
C7	H24	1.093022
C7	H23	1.094324
C8	H26	1.092310
C8	H25	1.103398
C8	C10	1.521132
C9	H27	1.092692
C9	H28	1.094298
C9	C10	1.522614
C10	H29	1.092716
C10	H30	1.094541
C11	H31	1.093961
C11	H32	1.101776
C11	C13	1.526084
C12	H35	1.091684
C12	H34	1.091770
C12	H33	1.090937
C13	H36	1.093087
C13	H37	1.092608
C13	C14	1.512483
C14	H39	1.092340
C14	H38	1.093264
C15	C16	1.486624
C16	C18	1.391487
C16	C17	1.390701
C17	C19	1.384273
C17	H40	1.080987
C18	C20	1.381577
C18	H41	1.081304
C19	C21	1.391571
C20	H42	1.081430
C20	C21	1.387059

Solvation input


CPCM Dielectric	-0.01737614Eh
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	-1748.08920560	Eh
Nuclear Repulsion	1829.67054633	Eh
Electronic Energy	-3577.75975193	Eh
One Electron Energy	-6031.17453627	Eh
Two Electron Energy	2453.41478435	Eh
Potential Energy	-3491.09585949	Eh
Kinetic Energy	1743.00665389	Eh
Virial Ratio	2.00291597
Dispersion correction	-0.018204925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.24951	81.10401	-1.14550
y	29.09319	-28.82892	0.26427
z	-9.53779	9.26914	-0.26864
μ [Debye]			3.06514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0892056	Eh
Final Single Point Energy	-1748.10741052
CPCM Dielectric	-0.01737614	Eh
Nuclear Repulsion	1829.67054633	Eh
Dispersion correction	-0.018204925	Eh

Report data

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