piperalin_CONF7_water

Title:	piperalin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435020
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_CONF7_water
Cl	3.922701	-0.436622	-1.595474
Cl	4.362565	0.850588	1.233206
O	-1.594308	-2.047197	0.914253
O	-0.906583	-2.493720	-1.164787
N	-2.698077	0.575713	-0.087709
C	-2.614940	1.766757	0.759897
C	-1.261253	2.448409	0.554481
C	-2.514577	0.868743	-1.498821
C	-0.999183	2.775169	-0.910368
C	-1.165367	1.520725	-1.756140
C	-3.887696	-0.217619	0.169364
C	-3.772138	2.756687	0.595943
C	-3.766410	-1.680423	-0.246267
C	-2.916926	-2.551964	0.661115
C	-0.721107	-2.014849	-0.067930
C	0.541886	-1.328000	0.309491
C	1.532524	-1.221815	-0.659545
C	0.741900	-0.760490	1.564448
C	2.711018	-0.556072	-0.379788
C	1.921735	-0.094887	1.844637
C	2.907382	0.012423	0.875305
H	-2.646664	1.408546	1.794722
H	-0.470860	1.785171	0.919138
H	-1.217148	3.351873	1.167212
H	-3.316401	1.513330	-1.898526
H	-2.574060	-0.062321	-2.065279
H	0.003760	3.190741	-1.030391
H	-1.695477	3.545102	-1.256698
H	-1.072519	1.750884	-2.819432
H	-0.371699	0.807918	-1.514055
H	-4.100174	-0.178194	1.242293
H	-4.775525	0.202831	-0.328748
H	-3.657345	3.581064	1.301830
H	-3.824772	3.188381	-0.404499
H	-4.735710	2.289071	0.803504
H	-4.765550	-2.122158	-0.210646
H	-3.450249	-1.769123	-1.285940
H	-2.852499	-3.569858	0.270714
H	-3.364365	-2.604319	1.652705
H	1.385957	-1.650282	-1.641575
H	-0.013119	-0.820617	2.335192
H	2.075369	0.347109	2.819436

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	1.720563
Cl2	C21	1.717024
O3	C14	1.438119
O3	C15	1.314614
O4	C15	1.211121
N5	C8	1.452851
N5	C6	1.464218
N5	C11	1.452810
C6	C7	1.529482
C6	C12	1.531649
C6	H22	1.095529
C7	C9	1.523560
C7	H24	1.092535
C7	H23	1.094340
C8	H25	1.103711
C8	H26	1.091464
C8	C10	1.520415
C9	C10	1.522031
C9	H27	1.092246
C9	H28	1.094334
C10	H30	1.093896
C10	H29	1.091872
C11	H32	1.101424
C11	C13	1.525534
C11	H31	1.094476
C12	H33	1.091353
C12	H35	1.090971
C12	H34	1.090878
C13	H37	1.090296
C13	H36	1.093014
C13	C14	1.518074
C14	H38	1.092095
C14	H39	1.089125
C15	C16	1.486391
C16	C18	1.391758
C16	C17	1.389845
C17	C19	1.382145
C17	H40	1.081411
C18	C20	1.383309
C18	H41	1.080609
C19	C21	1.391763
C20	C21	1.386586
C20	H42	1.081294

Solvation input


CPCM Dielectric	-0.02018045Eh
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	-1748.07311173	Eh
Nuclear Repulsion	2068.27147248	Eh
Electronic Energy	-3816.34458421	Eh
One Electron Energy	-6509.37799136	Eh
Two Electron Energy	2693.03340715	Eh
Potential Energy	-3491.09261445	Eh
Kinetic Energy	1743.01950272	Eh
Virial Ratio	2.00289934
Dispersion correction	-0.025049925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.36130	52.64884	-1.71247
y	13.45887	-13.02752	0.43134
z	0.15741	1.26149	1.41890
μ [Debye]			5.75809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07311173	Eh
Final Single Point Energy	-1748.09816165
CPCM Dielectric	-0.02018045	Eh
Nuclear Repulsion	2068.27147248	Eh
Dispersion correction	-0.025049925	Eh

Report data

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