piperalin_CONF14_water

Title:	piperalin_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435079
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_CONF14_water
Cl	3.120281	-0.402105	-2.005907
Cl	4.623556	0.616528	0.556412
O	-1.347386	-2.207349	-0.060209
O	-1.409822	-1.797490	2.135621
N	-2.513043	0.533014	-0.682716
C	-2.742472	1.340842	0.516817
C	-1.465790	2.114750	0.851159
C	-2.129526	1.331761	-1.834855
C	-0.990373	2.971281	-0.315069
C	-0.853304	2.114261	-1.565275
C	-3.577744	-0.402535	-0.999621
C	-3.961608	2.267163	0.454474
C	-3.744608	-1.537641	0.005526
C	-2.715363	-2.649009	-0.091515
C	-0.835809	-1.770707	1.069599
C	0.540379	-1.229994	0.910279
C	1.145072	-1.119457	-0.336976
C	1.211856	-0.776640	2.041572
C	2.402210	-0.552508	-0.449567
C	2.470226	-0.216887	1.930005
C	3.067582	-0.097839	0.684200
H	-2.915707	0.649880	1.345806
H	-0.680858	1.400394	1.117001
H	-1.640187	2.729758	1.737384
H	-2.924073	2.025990	-2.155359
H	-1.966014	0.654450	-2.676833
H	-0.038569	3.447793	-0.069905
H	-1.701275	3.781950	-0.501453
H	-0.618133	2.730259	-2.436231
H	-0.021356	1.413269	-1.441015
H	-4.550910	0.096361	-1.124447
H	-3.352375	-0.840563	-1.976746
H	-4.074354	2.794410	1.403184
H	-3.887329	3.021314	-0.330093
H	-4.886183	1.712426	0.288714
H	-3.823987	-1.159543	1.025419
H	-4.703138	-2.023923	-0.196095
H	-2.800355	-3.148835	-1.055396
H	-2.879593	-3.397730	0.686110
H	0.643108	-1.456262	-1.232950
H	0.756701	-0.851859	3.019039
H	2.987644	0.136420	2.811066

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	1.720593
Cl2	C21	1.716888
O3	C15	1.314851
O3	C14	1.437847
O4	C15	1.211037
N5	C11	1.452332
N5	C8	1.453446
N5	C6	1.464276
C6	C7	1.529913
C6	H22	1.093006
C6	C12	1.532400
C7	H23	1.094118
C7	C9	1.523074
C7	H24	1.092723
C8	H26	1.092892
C8	H25	1.102716
C8	C10	1.521092
C9	H27	1.092291
C9	C10	1.521935
C9	H28	1.094214
C10	H29	1.092393
C10	H30	1.094974
C11	H32	1.094273
C11	H31	1.100696
C11	C13	1.525329
C12	H35	1.090893
C12	H33	1.091216
C12	H34	1.090783
C13	H37	1.093573
C13	H36	1.090615
C13	C14	1.517861
C14	H39	1.091904
C14	H38	1.089090
C15	C16	1.487161
C16	C18	1.391487
C16	C17	1.390510
C17	C19	1.383656
C17	H40	1.080821
C18	C20	1.381762
C18	H41	1.080863
C19	C21	1.390997
C20	C21	1.386736
C20	H42	1.081118

Solvation input


CPCM Dielectric	-0.01984988Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.07271781	Eh
Nuclear Repulsion	2076.17455366	Eh
Electronic Energy	-3824.24727147	Eh
One Electron Energy	-6525.17895370	Eh
Two Electron Energy	2700.93168223	Eh
Potential Energy	-3491.08261988	Eh
Kinetic Energy	1743.00990207	Eh
Virial Ratio	2.00290464
Dispersion correction	-0.025115810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.14738	50.02393	-1.12345
y	13.23222	-13.26554	-0.03332
z	0.06271	-0.53689	-0.47418
μ [Debye]			3.10068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07271781	Eh
Final Single Point Energy	-1748.09783361
CPCM Dielectric	-0.01984988	Eh
Nuclear Repulsion	2076.17455366	Eh
Dispersion correction	-0.025115810	Eh

Report data

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