piperalin_CONF178_water

Title:	piperalin_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435062
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_CONF178_water
Cl	3.472488	0.490186	2.580503
Cl	5.627820	-0.514019	0.531426
O	-0.904235	-1.649005	0.760797
O	-0.451997	-2.740077	-1.139510
N	-3.902030	1.353327	-0.390810
C	-3.449052	1.542537	-1.775398
C	-4.396800	2.500883	-2.497617
C	-3.999735	2.610804	0.339688
C	-4.521296	3.838365	-1.781561
C	-4.933976	3.599921	-0.336905
C	-3.088122	0.415225	0.366248
C	-1.989126	1.979048	-1.925763
C	-3.065396	-0.995066	-0.206445
C	-2.307253	-1.965474	0.676973
C	-0.098029	-2.074785	-0.193206
C	1.314062	-1.663311	0.020281
C	1.692825	-0.859449	1.090329
C	2.275056	-2.104247	-0.884616
C	3.020877	-0.504163	1.250750
C	3.600721	-1.750458	-0.723037
C	3.977757	-0.948627	0.343618
H	-3.544264	0.576167	-2.277244
H	-5.386164	2.038878	-2.566743
H	-4.047016	2.639245	-3.523246
H	-3.015490	3.085075	0.485901
H	-4.374665	2.388000	1.341671
H	-5.247905	4.475375	-2.290698
H	-3.567357	4.373349	-1.810663
H	-4.933368	4.533423	0.230068
H	-5.957161	3.213643	-0.308144
H	-2.058139	0.779549	0.499446
H	-3.512787	0.358507	1.373053
H	-1.753489	2.123270	-2.981336
H	-1.766521	2.915407	-1.412685
H	-1.296638	1.226175	-1.546444
H	-4.087646	-1.374134	-0.282911
H	-2.650897	-1.019317	-1.215969
H	-2.436015	-2.992418	0.334473
H	-2.659508	-1.909980	1.706548
H	0.966424	-0.500960	1.805729
H	1.996766	-2.730104	-1.720784
H	4.345545	-2.096288	-1.426155

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	1.720734
Cl2	C21	1.716643
O3	C15	1.319613
O3	C14	1.440708
O4	C15	1.209710
N5	C6	1.469038
N5	C11	1.454517
N5	C8	1.457540
C6	H22	1.093063
C6	C7	1.529135
C6	C12	1.531188
C7	H24	1.092432
C7	C9	1.522200
C7	H23	1.094106
C8	H26	1.092787
C8	C10	1.519519
C8	H25	1.102293
C9	C10	1.521247
C9	H27	1.092228
C9	H28	1.094100
C10	H29	1.092193
C10	H30	1.094050
C11	C13	1.522306
C11	H32	1.094173
C11	H31	1.100608
C12	H33	1.091127
C12	H34	1.090674
C12	H35	1.090981
C13	H36	1.092948
C13	H37	1.091575
C13	C14	1.515553
C14	H38	1.090183
C14	H39	1.089582
C15	C16	1.486233
C16	C17	1.390920
C16	C18	1.391680
C17	H40	1.080727
C17	C19	1.384083
C18	C20	1.381543
C18	H41	1.080888
C19	C21	1.391422
C20	H42	1.081081
C20	C21	1.386666

Solvation input


CPCM Dielectric	-0.02070378Eh
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	-1748.07801056	Eh
Nuclear Repulsion	1914.36795094	Eh
Electronic Energy	-3662.44596149	Eh
One Electron Energy	-6200.63848394	Eh
Two Electron Energy	2538.19252244	Eh
Potential Energy	-3491.08810520	Eh
Kinetic Energy	1743.01009464	Eh
Virial Ratio	2.00290757
Dispersion correction	-0.019786739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.79474	63.32217	-0.47257
y	20.00538	-19.75541	0.24997
z	-19.22924	19.42984	0.20059
μ [Debye]			1.45138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07801056	Eh
Final Single Point Energy	-1748.0977973
CPCM Dielectric	-0.02070378	Eh
Nuclear Repulsion	1914.36795094	Eh
Dispersion correction	-0.019786739	Eh

Report data

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