piperalin_CONF75_water

Title:	piperalin_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435019
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_CONF75_water
Cl	3.040322	1.623461	-0.055851
Cl	5.206871	-0.644753	0.075320
O	-1.266996	-0.852461	1.425960
O	-0.905588	-3.059327	1.350604
N	-2.816563	1.089639	-0.683969
C	-4.173892	1.575535	-0.420385
C	-4.110846	3.033822	0.035491
C	-2.117259	1.882721	-1.683385
C	-3.386685	3.920927	-0.967920
C	-2.011937	3.341253	-1.269231
C	-2.746807	-0.322504	-1.006801
C	-5.162762	1.388579	-1.574261
C	-3.273700	-1.250153	0.080456
C	-2.696372	-0.998564	1.460868
C	-0.508213	-1.919024	1.276058
C	0.909131	-1.567171	1.004639
C	1.279238	-0.270197	0.665032
C	1.872167	-2.569733	1.054535
C	2.601963	0.016843	0.376726
C	3.194205	-2.280402	0.775979
C	3.562972	-0.988170	0.432533
H	-4.560991	1.000002	0.425336
H	-3.591595	3.082572	0.997389
H	-5.126096	3.396854	0.212162
H	-2.591522	1.819073	-2.676501
H	-1.113692	1.465537	-1.802116
H	-3.299341	4.937816	-0.578974
H	-3.965863	3.994649	-1.893302
H	-1.515739	3.904779	-2.062534
H	-1.377413	3.420623	-0.381255
H	-3.267003	-0.571417	-1.944888
H	-1.696282	-0.562906	-1.193535
H	-4.868547	1.921026	-2.479615
H	-5.286370	0.337234	-1.838308
H	-6.145973	1.761127	-1.282404
H	-4.360447	-1.176748	0.173868
H	-3.075490	-2.276882	-0.234363
H	-2.980353	-1.789913	2.156139
H	-3.051858	-0.056174	1.871506
H	0.546202	0.522634	0.606522
H	1.598844	-3.582906	1.314595
H	3.941741	-3.060246	0.821043

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	1.720611
Cl2	C21	1.716957
O3	C15	1.317490
O3	C14	1.437248
O4	C15	1.209857
N5	C6	1.465576
N5	C11	1.450253
N5	C8	1.454936
C6	C7	1.529182
C6	C12	1.531093
C6	H22	1.093768
C7	H23	1.094187
C7	H24	1.092583
C7	C9	1.522563
C8	H25	1.102386
C8	C10	1.519846
C8	H26	1.093291
C9	H27	1.092232
C9	H28	1.094173
C9	C10	1.522085
C10	H30	1.094268
C10	H29	1.092293
C11	H31	1.101167
C11	C13	1.523245
C11	H32	1.093739
C12	H33	1.090747
C12	H35	1.091181
C12	H34	1.091021
C13	H36	1.093221
C13	H37	1.092049
C13	C14	1.517281
C14	H38	1.091000
C14	H39	1.087701
C15	C16	1.485373
C16	C18	1.391064
C16	C17	1.390846
C17	C19	1.383876
C17	H40	1.081363
C18	H41	1.081137
C18	C20	1.381698
C19	C21	1.391655
C20	C21	1.387014
C20	H42	1.081202

Solvation input


CPCM Dielectric	-0.02065646Eh
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	-1748.07629955	Eh
Nuclear Repulsion	1976.37742705	Eh
Electronic Energy	-3724.45372661	Eh
One Electron Energy	-6324.87832651	Eh
Two Electron Energy	2600.42459991	Eh
Potential Energy	-3491.09478372	Eh
Kinetic Energy	1743.01848416	Eh
Virial Ratio	2.00290176
Dispersion correction	-0.021583128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.41803	60.29176	-1.12627
y	13.81132	-13.48942	0.32190
z	-10.64708	10.34710	-0.29998
μ [Debye]			3.07346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07629955	Eh
Final Single Point Energy	-1748.09788268
CPCM Dielectric	-0.02065646	Eh
Nuclear Repulsion	1976.37742705	Eh
Dispersion correction	-0.021583128	Eh

Report data

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