piperalin_CONF257_octanol

Title:	piperalin_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435129
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_CONF257_octanol
Cl	3.586065	0.649872	-1.007537
Cl	5.720318	-0.911104	0.688641
O	-0.880376	-1.551161	0.486451
O	-0.461208	-3.072625	2.063843
N	-3.811142	1.540146	-0.437338
C	-3.651615	1.679008	-1.886636
C	-4.792048	2.537125	-2.437050
C	-3.839089	2.816994	0.256588
C	-4.880295	3.893387	-1.750706
C	-4.972237	3.697225	-0.244570
C	-2.877125	0.622759	0.187698
C	-2.282163	2.194793	-2.339290
C	-3.001362	-0.807224	-0.325075
C	-2.293459	-1.811441	0.553572
C	-0.081748	-2.238189	1.277923
C	1.350058	-1.878466	1.104361
C	1.757393	-0.888575	0.216917
C	2.300274	-2.561163	1.857167
C	3.102061	-0.584601	0.089068
C	3.642533	-2.261122	1.726033
C	4.048743	-1.272842	0.841886
H	-3.775553	0.682021	-2.319167
H	-5.734150	2.000473	-2.288453
H	-4.665720	2.654988	-3.516232
H	-2.886044	3.365980	0.170976
H	-3.977911	2.619023	1.322905
H	-5.745949	4.448172	-2.120574
H	-4.001027	4.499244	-1.990479
H	-4.942854	4.656568	0.278118
H	-5.928257	3.227393	0.006734
H	-1.832746	0.962469	0.105398
H	-3.103907	0.615861	1.258762
H	-1.474721	1.525512	-2.036496
H	-2.249303	2.259086	-3.428300
H	-2.048750	3.185623	-1.947700
H	-4.057913	-1.088394	-0.336376
H	-2.639236	-0.907008	-1.351284
H	-2.485102	-2.830346	0.209413
H	-2.633465	-1.732167	1.589002
H	1.040844	-0.343833	-0.381614
H	1.999999	-3.334092	2.550746
H	4.377603	-2.796104	2.311107

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	1.720676
Cl2	C21	1.717120
O3	C15	1.317665
O3	C14	1.438421
O4	C15	1.207453
N5	C6	1.464649
N5	C11	1.450743
N5	C8	1.453498
C6	C7	1.529676
C6	H22	1.093813
C6	C12	1.531773
C7	C9	1.522597
C7	H24	1.092925
C7	H23	1.094364
C8	H25	1.103182
C8	H26	1.093387
C8	C10	1.519865
C9	H28	1.094379
C9	H27	1.092678
C9	C10	1.521637
C10	H30	1.094472
C10	H29	1.092888
C11	H32	1.094831
C11	C13	1.524212
C11	H31	1.101319
C12	H35	1.090673
C12	H34	1.091401
C12	H33	1.091597
C13	H36	1.093382
C13	H37	1.092793
C13	C14	1.510496
C14	H38	1.092401
C14	H39	1.092705
C15	C16	1.486470
C16	C18	1.391295
C16	C17	1.390454
C17	C19	1.384513
C17	H40	1.080937
C18	C20	1.381622
C18	H41	1.081035
C19	C21	1.391624
C20	H42	1.081131
C20	C21	1.386874

Solvation input


CPCM Dielectric	-0.01742465Eh
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	-1748.08921723	Eh
Nuclear Repulsion	1893.84175929	Eh
Electronic Energy	-3641.93097652	Eh
One Electron Energy	-6159.42246980	Eh
Two Electron Energy	2517.49149328	Eh
Potential Energy	-3491.10399548	Eh
Kinetic Energy	1743.01477825	Eh
Virial Ratio	2.00291130
Dispersion correction	-0.019227368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.78942	65.23591	-0.55351
y	22.50390	-22.18838	0.31552
z	-10.75943	10.38034	-0.37909
μ [Debye]			1.88442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08921723	Eh
Final Single Point Energy	-1748.1084446
CPCM Dielectric	-0.01742465	Eh
Nuclear Repulsion	1893.84175929	Eh
Dispersion correction	-0.019227368	Eh

Report data

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