piperalin_CONF35_water

Title:	piperalin_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435030
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_CONF35_water
Cl	4.568898	0.671364	-0.565093
Cl	5.233954	-1.116512	1.927947
O	-1.080002	-1.958675	0.118677
O	-0.466338	-0.556180	-1.519775
N	-3.486500	0.893314	-0.412554
C	-2.723099	2.130233	-0.591095
C	-3.037463	2.732859	-1.960682
C	-4.922080	1.089984	-0.537566
C	-4.530689	2.963630	-2.155546
C	-5.291401	1.671601	-1.893308
C	-3.138761	0.186749	0.806980
C	-2.898477	3.159378	0.528518
C	-3.340437	-1.321672	0.715682
C	-2.459451	-2.027329	-0.292841
C	-0.217948	-1.198380	-0.524558
C	1.126333	-1.212418	0.110167
C	2.107946	-0.394679	-0.438037
C	1.423392	-1.997297	1.220804
C	3.372183	-0.357548	0.119889
C	2.690151	-1.964767	1.774187
C	3.666662	-1.145828	1.228408
H	-1.667449	1.841135	-0.595144
H	-2.674767	2.054883	-2.739191
H	-2.482336	3.666636	-2.077597
H	-5.321229	1.738949	0.260011
H	-5.419961	0.125780	-0.413359
H	-4.728128	3.328279	-3.165997
H	-4.885531	3.742516	-1.473911
H	-6.369962	1.839052	-1.930693
H	-5.056816	0.942772	-2.674878
H	-2.091429	0.392722	1.045542
H	-3.709866	0.554731	1.672897
H	-3.921952	3.525707	0.615426
H	-2.613413	2.749692	1.498777
H	-2.257813	4.023533	0.344614
H	-3.178007	-1.756684	1.705328
H	-4.375458	-1.555966	0.453994
H	-2.583632	-1.621459	-1.294487
H	-2.698276	-3.089838	-0.327411
H	1.889210	0.221290	-1.299465
H	0.679088	-2.640461	1.667461
H	2.921413	-2.577131	2.634597

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	1.720461
Cl2	C21	1.716572
O3	C15	1.317170
O3	C14	1.441159
O4	C15	1.210196
N5	C8	1.454372
N5	C11	1.451695
N5	C6	1.464454
C6	C12	1.530827
C6	C7	1.528971
C6	H22	1.094528
C7	C9	1.523467
C7	H23	1.094201
C7	H24	1.092600
C8	C10	1.520761
C8	H26	1.092246
C8	H25	1.102998
C9	C10	1.522101
C9	H28	1.094168
C9	H27	1.092228
C10	H29	1.092122
C10	H30	1.094109
C11	H32	1.100629
C11	C13	1.524579
C11	H31	1.093728
C12	H34	1.091103
C12	H33	1.090528
C12	H35	1.091345
C13	H37	1.092997
C13	H36	1.093169
C13	C14	1.513673
C14	H38	1.087863
C14	H39	1.089568
C15	C16	1.486662
C16	C18	1.392047
C16	C17	1.390248
C17	C19	1.382373
C17	H40	1.081352
C18	C20	1.382740
C18	H41	1.080348
C19	C21	1.391732
C20	H42	1.081100
C20	C21	1.386402

Solvation input


CPCM Dielectric	-0.02228686Eh
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	-1748.07618392	Eh
Nuclear Repulsion	1944.76218908	Eh
Electronic Energy	-3692.83837300	Eh
One Electron Energy	-6262.29611800	Eh
Two Electron Energy	2569.45774500	Eh
Potential Energy	-3491.09139581	Eh
Kinetic Energy	1743.01521189	Eh
Virial Ratio	2.00290357
Dispersion correction	-0.020894567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.72677	68.25996	-1.46681
y	16.88881	-17.72536	-0.83655
z	-7.11933	8.53681	1.41748
μ [Debye]			5.60384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07618392	Eh
Final Single Point Energy	-1748.09707849
CPCM Dielectric	-0.02228686	Eh
Nuclear Repulsion	1944.76218908	Eh
Dispersion correction	-0.020894567	Eh

Report data

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