piperalin_CONF58_octanol

Title:	piperalin_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435104
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_CONF58_octanol
Cl	4.318061	-3.119060	-0.853096
Cl	5.860189	-1.750196	1.519346
O	-0.229274	-0.579617	-0.860231
O	-0.150966	1.039410	0.680598
N	-4.118391	1.224226	-0.958352
C	-3.915005	1.885083	0.332014
C	-3.845684	3.397487	0.113414
C	-5.322772	1.662397	-1.641121
C	-5.074631	3.936082	-0.607080
C	-5.297059	3.161419	-1.898179
C	-4.008614	-0.221743	-0.928797
C	-4.930533	1.512338	1.415951
C	-2.646636	-0.727302	-0.463573
C	-1.527578	-0.155278	-1.313180
C	0.349402	0.098970	0.111654
C	1.711524	-0.400263	0.435710
C	2.311605	-1.430017	-0.280120
C	2.400844	0.202240	1.483839
C	3.589723	-1.847920	0.049568
C	3.674004	-0.218085	1.815598
C	4.274280	-1.243028	1.099519
H	-2.931808	1.580776	0.699237
H	-2.954123	3.623551	-0.479979
H	-3.711673	3.894490	1.077502
H	-6.241709	1.399305	-1.090403
H	-5.383918	1.133202	-2.595865
H	-4.952785	5.001689	-0.816011
H	-5.957805	3.848528	0.033242
H	-6.231532	3.463045	-2.377413
H	-4.491181	3.387849	-2.603460
H	-4.785323	-0.701512	-0.312573
H	-4.179013	-0.580085	-1.948787
H	-5.951374	1.804011	1.165494
H	-4.937341	0.439233	1.615529
H	-4.672342	2.007137	2.354032
H	-2.489145	-0.498200	0.592480
H	-2.647914	-1.817052	-0.544524
H	-1.568931	0.932675	-1.354520
H	-1.597882	-0.529735	-2.334513
H	1.797981	-1.915070	-1.098381
H	1.947448	1.004258	2.049718
H	4.204946	0.250907	2.632657

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	1.720778
Cl2	C21	1.717143
O3	C15	1.319055
O3	C14	1.439034
O4	C15	1.207681
N5	C6	1.463947
N5	C11	1.450431
N5	C8	1.452137
C6	H22	1.092763
C6	C7	1.529692
C6	C12	1.531390
C7	H23	1.094578
C7	H24	1.092903
C7	C9	1.522993
C8	H25	1.103156
C8	H26	1.093308
C8	C10	1.521120
C9	H27	1.092711
C9	C10	1.522010
C9	H28	1.094383
C10	H29	1.092650
C10	H30	1.094592
C11	H31	1.101448
C11	H32	1.094452
C11	C13	1.525453
C12	H33	1.090834
C12	H34	1.091527
C12	H35	1.091551
C13	H36	1.092034
C13	H37	1.092753
C13	C14	1.517015
C14	H38	1.089523
C14	H39	1.090083
C15	C16	1.486480
C16	C18	1.391670
C16	C17	1.390289
C17	C19	1.384530
C17	H40	1.081035
C18	C20	1.381186
C18	H41	1.081212
C19	C21	1.391729
C20	H42	1.081406
C20	C21	1.386942

Solvation input


CPCM Dielectric	-0.01513649Eh
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	-1748.08802241	Eh
Nuclear Repulsion	1891.64488784	Eh
Electronic Energy	-3639.73291026	Eh
One Electron Energy	-6155.66348259	Eh
Two Electron Energy	2515.93057234	Eh
Potential Energy	-3491.09587887	Eh
Kinetic Energy	1743.00785646	Eh
Virial Ratio	2.00291460
Dispersion correction	-0.020076653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.72876	76.61876	-1.11000
y	32.80753	-32.92630	-0.11876
z	-5.83874	5.67759	-0.16116
μ [Debye]			2.86691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08802241	Eh
Final Single Point Energy	-1748.10809907
CPCM Dielectric	-0.01513649	Eh
Nuclear Repulsion	1891.64488784	Eh
Dispersion correction	-0.020076653	Eh

Report data

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