piperalin_CONF44_water

Title:	piperalin_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435025
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_CONF44_water
Cl	4.558205	-1.991133	-1.536822
Cl	6.050276	-1.327931	1.143050
O	-0.429210	-1.268966	-0.271992
O	-0.570176	-0.735965	1.896555
N	-4.560321	1.443847	-0.966107
C	-4.393476	2.341066	0.179151
C	-5.288870	3.566077	0.003795
C	-4.208323	2.111921	-2.210535
C	-5.020813	4.289846	-1.307076
C	-5.099375	3.313440	-2.470702
C	-3.884717	0.164604	-0.833478
C	-4.702540	1.660647	1.503830
C	-2.364470	0.195149	-0.642917
C	-1.857934	-1.217627	-0.435600
C	0.083711	-1.009350	0.916076
C	1.566514	-1.098884	0.933475
C	2.293654	-1.463964	-0.194564
C	2.234718	-0.807094	2.118715
C	3.674349	-1.536410	-0.132444
C	3.613136	-0.877554	2.179393
C	4.337832	-1.242513	1.054777
H	-3.352687	2.709031	0.228288
H	-5.126882	4.240740	0.848020
H	-6.336850	3.251144	0.048423
H	-4.308691	1.392115	-3.026508
H	-3.157826	2.447234	-2.217490
H	-4.021601	4.736570	-1.276233
H	-5.726527	5.112754	-1.441044
H	-6.131866	2.980340	-2.610477
H	-4.792052	3.794062	-3.402340
H	-4.333149	-0.385156	-0.002681
H	-4.116080	-0.420067	-1.728502
H	-3.981036	0.885667	1.763868
H	-4.675888	2.399639	2.305747
H	-5.697708	1.212020	1.501842
H	-1.875725	0.631068	-1.517450
H	-2.104645	0.816135	0.217171
H	-2.052164	-1.829971	-1.315412
H	-2.346486	-1.693742	0.416771
H	1.799501	-1.697896	-1.126874
H	1.684800	-0.519579	3.003753
H	4.128939	-0.646736	3.101027

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	1.720538
Cl2	C21	1.716844
O3	C14	1.438977
O3	C15	1.319846
O4	C15	1.209813
N5	C8	1.455619
N5	C11	1.452754
N5	C6	1.464396
C6	C12	1.520942
C6	H22	1.105013
C6	C7	1.527459
C7	H23	1.092761
C7	H24	1.095188
C7	C9	1.521210
C8	H26	1.102736
C8	H25	1.092706
C8	C10	1.518324
C9	H27	1.094960
C9	C10	1.521041
C9	H28	1.092317
C10	H30	1.092426
C10	H29	1.093860
C11	H31	1.092498
C11	H32	1.093818
C11	C13	1.532448
C12	H34	1.090821
C12	H35	1.091618
C12	H33	1.090313
C13	H36	1.092568
C13	H37	1.092192
C13	C14	1.515089
C14	H38	1.089385
C14	H39	1.091744
C15	C16	1.485606
C16	C18	1.391557
C16	C17	1.390859
C17	C19	1.383989
C17	H40	1.080793
C18	C20	1.381551
C18	H41	1.080910
C19	C21	1.391431
C20	H42	1.081082
C20	C21	1.386773

Solvation input


CPCM Dielectric	-0.02064497Eh
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	-1748.08005675	Eh
Nuclear Repulsion	1862.59618330	Eh
Electronic Energy	-3610.67624005	Eh
One Electron Energy	-6097.08288203	Eh
Two Electron Energy	2486.40664198	Eh
Potential Energy	-3491.09456628	Eh
Kinetic Energy	1743.01450953	Eh
Virial Ratio	2.00290620
Dispersion correction	-0.018911307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.73035	76.38318	-0.34717
y	31.98395	-31.78429	0.19965
z	-5.30642	4.85210	-0.45432
μ [Debye]			1.53941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08005675	Eh
Final Single Point Energy	-1748.09896806
CPCM Dielectric	-0.02064497	Eh
Nuclear Repulsion	1862.5961833	Eh
Dispersion correction	-0.018911307	Eh

Report data

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