piperalin_CONF7_water

Title:	piperalin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465744
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF7_water
Cl	3.810645	1.986259	-1.615796
Cl	4.428032	-0.156471	0.589089
O	-1.948082	1.538211	0.758867
O	-1.265621	3.187230	-0.588355
N	-2.569307	-1.144775	-0.178075
C	-2.539008	-2.536625	0.406473
C	-1.115220	-3.074153	0.353332
C	-1.997383	-1.104015	-1.561572
C	-0.523974	-3.053788	-1.046211
C	-0.586719	-1.645170	-1.610086
C	-3.941373	-0.517968	-0.164021
C	-3.068174	-2.534519	1.827020
C	-4.119257	0.572968	0.877962
C	-3.344800	1.841819	0.594653
C	-1.031006	2.218996	0.093812
C	0.322564	1.634659	0.269343
C	1.322870	2.039954	-0.605712
C	0.601001	0.682292	1.246607
C	2.587779	1.487682	-0.514633
C	1.868694	0.140131	1.344551
C	2.862564	0.535471	0.462464
H	-3.189326	-3.129972	-0.241388
H	-1.138100	-4.090432	0.749331
H	-0.488436	-2.486173	1.033244
H	-2.036381	-0.065667	-1.887498
H	-2.670734	-1.686332	-2.192010
H	-1.080208	-3.737978	-1.693121
H	0.507504	-3.407006	-1.020289
H	0.081203	-0.983201	-1.051184
H	-0.259635	-1.617797	-2.650371
H	-4.118707	-0.108378	-1.157575
H	-4.665668	-1.315856	-0.016693
H	-2.476544	-1.879263	2.468395
H	-4.114340	-2.241697	1.897339
H	-2.990359	-3.546002	2.223995
H	-5.178522	0.836415	0.869930
H	-3.902052	0.206672	1.883412
H	-3.617861	2.630451	1.296657
H	-3.539704	2.195888	-0.418692
H	1.117809	2.776273	-1.370916
H	-0.156588	0.354764	1.944431
H	2.086367	-0.594711	2.106911
H	-1.954523	-0.574027	0.408549

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.719459
Cl2	C21	1.716248
O3	C14	1.438737
O3	C15	1.321664
O4	C15	1.207424
N5	H43	1.023641
N5	C6	1.509921
N5	C8	1.497606
N5	C11	1.508526
C6	C12	1.515907
C6	H22	1.093022
C6	C7	1.522804
C7	H24	1.095837
C7	H23	1.090945
C7	C9	1.519443
C8	H26	1.090847
C8	H25	1.088997
C8	C10	1.511680
C9	H28	1.090588
C9	C10	1.518584
C9	H27	1.093620
C10	H29	1.093935
C10	H30	1.090837
C11	H31	1.089202
C11	C13	1.519050
C11	H32	1.087628
C12	H35	1.089377
C12	H34	1.088647
C12	H33	1.091214
C13	H37	1.091916
C13	H36	1.091564
C13	C14	1.513285
C14	H39	1.090972
C14	H38	1.090556
C15	C16	1.484726
C16	C18	1.392686
C16	C17	1.389459
C17	C19	1.383219
C17	H40	1.081551
C18	C20	1.382236
C18	H41	1.080821
C19	C21	1.391737
C20	C21	1.386416
C20	H42	1.081003

Solvation input


CPCM Dielectric	-0.11784144Eh
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	-1748.55266643	Eh
Nuclear Repulsion	2074.84804621	Eh
Electronic Energy	-3823.40071265	Eh
One Electron Energy	-6496.96664362	Eh
Two Electron Energy	2673.56593098	Eh
Potential Energy	-3491.93836389	Eh
Kinetic Energy	1743.38569746	Eh
Virial Ratio	2.00296376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-52.63146	46.51991	-6.11154
y	-26.83538	23.14990	-3.68547
z	4.86759	-4.02250	0.84509
μ [Debye]			18.26700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.55266643	Eh
Dispersion correction	-0.02585164	Eh
Final Single Point Energy	-1748.57851808	Eh
CPCM Dielectric	-0.11784144	Eh
Nuclear Repulsion	2074.84804621	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License