piperalin_CONF7_octanol

Title:	piperalin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435101
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_CONF7_octanol
Cl	3.922994	-0.424646	-1.576245
Cl	4.391663	0.830148	1.266191
O	-1.602638	-1.999199	0.933478
O	-0.900862	-2.473428	-1.132877
N	-2.715140	0.568666	-0.131250
C	-2.602179	1.736002	0.743707
C	-1.243396	2.403363	0.530508
C	-2.555819	0.890185	-1.538047
C	-1.004358	2.766164	-0.929273
C	-1.207004	1.539649	-1.806983
C	-3.903332	-0.223117	0.133056
C	-3.750171	2.743046	0.623101
C	-3.768983	-1.692285	-0.251083
C	-2.913187	-2.530270	0.679726
C	-0.724072	-1.980387	-0.043272
C	0.542605	-1.299935	0.337202
C	1.530876	-1.194930	-0.633923
C	0.757331	-0.752655	1.598192
C	2.718007	-0.544110	-0.354351
C	1.946239	-0.103247	1.879383
C	2.927465	0.008028	0.905903
H	-2.620382	1.351220	1.769448
H	-0.459116	1.715039	0.859255
H	-1.170600	3.288565	1.167725
H	-3.361440	1.547299	-1.909552
H	-2.630369	-0.029349	-2.122145
H	0.004211	3.166116	-1.056687
H	-1.690376	3.559796	-1.240883
H	-1.137484	1.802587	-2.865380
H	-0.414133	0.811945	-1.608004
H	-4.123931	-0.164728	1.203428
H	-4.789276	0.184343	-0.378770
H	-3.623222	3.544955	1.353067
H	-3.809364	3.207660	-0.361962
H	-4.717980	2.280354	0.825027
H	-4.764984	-2.143813	-0.208110
H	-3.447903	-1.801180	-1.287205
H	-2.830525	-3.555073	0.310456
H	-3.368179	-2.570439	1.668832
H	1.375442	-1.613609	-1.618901
H	0.007753	-0.815738	2.374217
H	2.109877	0.323829	2.859357

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	1.720259
Cl2	C21	1.717430
O3	C14	1.436651
O3	C15	1.313877
O4	C15	1.208960
N5	C8	1.451839
N5	C6	1.463210
N5	C11	1.452094
C6	C7	1.528763
C6	C12	1.531852
C6	H22	1.095688
C7	C9	1.523064
C7	H24	1.093127
C7	H23	1.094057
C8	H25	1.104011
C8	H26	1.091912
C8	C10	1.520997
C9	C10	1.521768
C9	H27	1.092432
C9	H28	1.094337
C10	H30	1.094436
C10	H29	1.092783
C11	H32	1.101311
C11	C13	1.524489
C11	H31	1.094427
C12	H33	1.091799
C12	H35	1.091564
C12	H34	1.090742
C13	H37	1.090183
C13	H36	1.094414
C13	C14	1.516908
C14	H38	1.092435
C14	H39	1.089478
C15	C16	1.487362
C16	C18	1.391301
C16	C17	1.389528
C17	C19	1.382392
C17	H40	1.081496
C18	C20	1.383583
C18	H41	1.080769
C19	C21	1.391750
C20	C21	1.386669
C20	H42	1.081444

Solvation input


CPCM Dielectric	-0.01646335Eh
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	-1748.08545567	Eh
Nuclear Repulsion	2067.87803414	Eh
Electronic Energy	-3815.96348981	Eh
One Electron Energy	-6508.49903936	Eh
Two Electron Energy	2692.53554955	Eh
Potential Energy	-3491.11274238	Eh
Kinetic Energy	1743.02728671	Eh
Virial Ratio	2.00290194
Dispersion correction	-0.025025065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.46868	52.80913	-1.65955
y	13.32438	-12.93696	0.38741
z	-0.15881	1.48852	1.32971
μ [Debye]			5.49425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08545567	Eh
Final Single Point Energy	-1748.11048073
CPCM Dielectric	-0.01646335	Eh
Nuclear Repulsion	2067.87803414	Eh
Dispersion correction	-0.025025065	Eh

Report data

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