piperalin_CONF3_water

Title:	piperalin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435032
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_CONF3_water
Cl	3.423087	0.595440	2.213387
Cl	4.564798	0.432753	-0.707217
O	-1.435747	-2.366971	-0.424289
O	-1.330501	-1.618133	1.686216
N	-2.661284	0.427494	-0.481585
C	-2.589049	1.450322	0.563956
C	-1.243069	2.169340	0.478987
C	-2.496833	0.975551	-1.818585
C	-1.000152	2.769948	-0.899578
C	-1.167585	1.699199	-1.968293
C	-3.851982	-0.399788	-0.372522
C	-3.756055	2.442773	0.581561
C	-3.728000	-1.773709	-1.023143
C	-2.815247	-2.758351	-0.322929
C	-0.850716	-1.751324	0.582936
C	0.507301	-1.258131	0.231315
C	1.260279	-0.662798	1.237057
C	1.022636	-1.336853	-1.058909
C	2.510882	-0.144452	0.956045
C	2.273455	-0.817661	-1.340140
C	3.019062	-0.217485	-0.337532
H	-2.615791	0.914774	1.518596
H	-0.446634	1.454402	0.703032
H	-1.198029	2.940863	1.251501
H	-3.319689	1.659117	-2.087620
H	-2.539281	0.158862	-2.542321
H	0.000206	3.205740	-0.948694
H	-1.702428	3.588332	-1.084169
H	-1.107645	2.134287	-2.968529
H	-0.352781	0.973072	-1.890268
H	-4.076742	-0.541290	0.688837
H	-4.734185	0.099482	-0.803409
H	-3.645191	3.128723	1.423089
H	-3.818677	3.047489	-0.323952
H	-4.714927	1.937414	0.706084
H	-4.720602	-2.232198	-1.020704
H	-3.445292	-1.691288	-2.075457
H	-2.870309	-3.731343	-0.809804
H	-3.101433	-2.891006	0.720627
H	0.872333	-0.593882	2.244069
H	0.459720	-1.789861	-1.861760
H	2.669585	-0.873898	-2.344332

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	1.720601
Cl2	C21	1.717200
O3	C14	1.437523
O3	C15	1.317492
O4	C15	1.210438
N5	C6	1.464429
N5	C8	1.454297
N5	C11	1.453978
C6	H22	1.094927
C6	C12	1.532048
C6	C7	1.528355
C7	C9	1.523214
C7	H23	1.093454
C7	H24	1.092728
C8	H26	1.092052
C8	H25	1.103057
C8	C10	1.520848
C9	C10	1.522067
C9	H27	1.092265
C9	H28	1.094083
C10	H30	1.094191
C10	H29	1.092413
C11	H31	1.094085
C11	C13	1.525234
C11	H32	1.101461
C12	H33	1.091324
C12	H35	1.091022
C12	H34	1.090668
C13	H37	1.092740
C13	H36	1.093379
C13	C14	1.514245
C14	H39	1.090188
C14	H38	1.089400
C15	C16	1.486972
C16	C17	1.390293
C16	C18	1.391562
C17	C19	1.382627
C17	H40	1.081353
C18	C20	1.383185
C18	H41	1.080121
C19	C21	1.391734
C20	C21	1.386133
C20	H42	1.080964

Solvation input


CPCM Dielectric	-0.01970950Eh
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	-1748.07332520	Eh
Nuclear Repulsion	2079.58029864	Eh
Electronic Energy	-3827.65362384	Eh
One Electron Energy	-6532.13534277	Eh
Two Electron Energy	2704.48171893	Eh
Potential Energy	-3491.09661758	Eh
Kinetic Energy	1743.02329238	Eh
Virial Ratio	2.00289728
Dispersion correction	-0.025511886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.53715	51.20279	-1.33435
y	9.08117	-9.47288	-0.39171
z	-12.85515	11.10136	-1.75379
μ [Debye]			5.68915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0733252	Eh
Final Single Point Energy	-1748.09883709
CPCM Dielectric	-0.0197095	Eh
Nuclear Repulsion	2079.58029864	Eh
Dispersion correction	-0.025511886	Eh

Report data

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