piperalin_CONF48_octanol

Title:	piperalin_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435108
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_octanol
Cl	3.510459	-1.766291	-2.027592
Cl	5.260946	-0.169283	0.037049
O	-1.171640	-1.732671	0.187348
O	-1.061942	-0.681501	2.164769
N	-2.781618	1.030613	-0.415172
C	-4.169253	1.403259	-0.148411
C	-4.237606	2.154275	1.182578
C	-1.877661	2.164361	-0.472312
C	-3.306584	3.359790	1.210155
C	-1.892180	2.936343	0.838581
C	-2.603703	0.092094	-1.501419
C	-4.850825	2.185754	-1.275973
C	-3.101080	-1.312650	-1.169223
C	-2.605560	-1.822979	0.168016
C	-0.548083	-1.079667	1.147426
C	0.898298	-0.893151	0.848772
C	1.473806	-1.374371	-0.322471
C	1.681185	-0.194396	1.762172
C	2.817521	-1.157897	-0.574021
C	3.021366	0.026731	1.508316
C	3.594553	-0.452957	0.339986
H	-4.732217	0.473483	-0.019231
H	-3.957358	1.467068	1.986759
H	-5.269735	2.458059	1.375000
H	-2.102542	2.850950	-1.305898
H	-0.868894	1.786096	-0.656999
H	-3.320036	3.821990	2.200051
H	-3.657597	4.125055	0.511046
H	-1.235288	3.805711	0.755151
H	-1.479826	2.300491	1.628567
H	-3.071453	0.415651	-2.443963
H	-1.534378	0.038450	-1.717561
H	-4.373214	3.145491	-1.478142
H	-4.862851	1.624026	-2.211500
H	-5.890894	2.389772	-1.015446
H	-4.193163	-1.355615	-1.145684
H	-2.792379	-1.986714	-1.972676
H	-2.865482	-2.873440	0.308977
H	-3.034813	-1.255961	0.991701
H	0.888300	-1.919598	-1.048968
H	1.248227	0.188445	2.675919
H	3.625193	0.575047	2.218161

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	1.721388
Cl2	C21	1.717297
O3	C15	1.317948
O3	C14	1.436891
O4	C15	1.207300
N5	C6	1.461355
N5	C11	1.446515
N5	C8	1.451133
C6	C7	1.529781
C6	C12	1.532395
C6	H22	1.094577
C7	H24	1.092978
C7	H23	1.094303
C7	C9	1.523427
C8	H25	1.103105
C8	C10	1.521383
C8	H26	1.093071
C9	H27	1.092568
C9	H28	1.094346
C9	C10	1.522469
C10	H30	1.094724
C10	H29	1.092826
C11	H31	1.100849
C11	C13	1.526776
C11	H32	1.092269
C12	H33	1.090908
C12	H35	1.091440
C12	H34	1.091281
C13	H36	1.093181
C13	H37	1.093250
C13	C14	1.514656
C14	H38	1.091283
C14	H39	1.088221
C15	C16	1.488624
C16	C18	1.391212
C16	C17	1.390896
C17	C19	1.384091
C17	H40	1.080689
C18	C20	1.381820
C18	H41	1.081182
C19	C21	1.391448
C20	H42	1.081267
C20	C21	1.386953

Solvation input


CPCM Dielectric	-0.01688358Eh
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	-1748.08613667	Eh
Nuclear Repulsion	2000.01164442	Eh
Electronic Energy	-3748.09778110	Eh
One Electron Energy	-6372.53036930	Eh
Two Electron Energy	2624.43258820	Eh
Potential Energy	-3491.10096658	Eh
Kinetic Energy	1743.01482991	Eh
Virial Ratio	2.00290950
Dispersion correction	-0.022767338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.67143	60.66295	-1.00848
y	23.17843	-23.08604	0.09239
z	2.18530	-2.82863	-0.64334
μ [Debye]			3.04957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08613667	Eh
Final Single Point Energy	-1748.10890401
CPCM Dielectric	-0.01688358	Eh
Nuclear Repulsion	2000.01164442	Eh
Dispersion correction	-0.022767338	Eh

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