piperalin_CONF175_water

Title:	piperalin_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435064
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_CONF175_water
Cl	4.852733	-1.704278	-1.328627
Cl	5.447965	-0.300143	1.416293
O	-1.022183	-1.627999	0.871121
O	-0.398753	-2.277667	-1.177507
N	-4.012178	1.499056	0.033121
C	-3.711377	1.857763	-1.358403
C	-4.773481	2.829052	-1.875291
C	-4.074777	2.664578	0.904116
C	-4.897627	4.071374	-1.003593
C	-5.125063	3.662306	0.444754
C	-3.105495	0.508661	0.593501
C	-2.297958	2.394951	-1.598640
C	-3.113559	-0.821310	-0.149452
C	-2.407206	-1.926139	0.611940
C	-0.136397	-1.825907	-0.086589
C	1.238883	-1.438363	0.324115
C	2.280440	-1.704201	-0.557773
C	1.508828	-0.821454	1.542308
C	3.577772	-1.360216	-0.225531
C	2.805621	-0.472416	1.871367
C	3.843615	-0.739789	0.991899
H	-3.810464	0.944420	-1.951199
H	-5.738960	2.316091	-1.908316
H	-4.532520	3.103465	-2.904900
H	-3.101709	3.174427	0.991226
H	-4.321913	2.318885	1.910955
H	-5.719951	4.697514	-1.357295
H	-3.992279	4.680511	-1.079692
H	-5.100899	4.532769	1.103459
H	-6.117992	3.215626	0.547382
H	-2.074638	0.886597	0.668062
H	-3.428810	0.324976	1.622588
H	-2.164342	2.621470	-2.657404
H	-2.088007	3.309005	-1.041711
H	-1.532718	1.665007	-1.330348
H	-4.145270	-1.157687	-0.281720
H	-2.686096	-0.728218	-1.149758
H	-2.489743	-2.878314	0.086410
H	-2.843820	-2.050358	1.602049
H	2.086149	-2.184790	-1.506912
H	0.719450	-0.601681	2.246180
H	3.011652	0.009411	2.816923

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	1.720676
Cl2	C21	1.716781
O3	C15	1.319467
O3	C14	1.440261
O4	C15	1.209554
N5	C11	1.454985
N5	C6	1.468159
N5	C8	1.456363
C6	H22	1.093353
C6	C7	1.529261
C6	C12	1.531025
C7	H24	1.092456
C7	C9	1.522706
C7	H23	1.093787
C8	H26	1.092842
C8	C10	1.519729
C8	H25	1.101996
C9	C10	1.522095
C9	H27	1.092416
C9	H28	1.093844
C10	H29	1.091871
C10	H30	1.093601
C11	C13	1.523439
C11	H32	1.094209
C11	H31	1.100482
C12	H34	1.090754
C12	H33	1.090938
C12	H35	1.091050
C13	H37	1.091789
C13	H36	1.093193
C13	C14	1.516344
C14	H38	1.090702
C14	H39	1.089210
C15	C16	1.486695
C16	C18	1.391920
C16	C17	1.390409
C17	C19	1.382672
C17	H40	1.081471
C18	C20	1.382671
C18	H41	1.080210
C19	C21	1.392027
C20	C21	1.386501
C20	H42	1.081056

Solvation input


CPCM Dielectric	-0.02095324Eh
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	-1748.07785873	Eh
Nuclear Repulsion	1898.81808092	Eh
Electronic Energy	-3646.89593965	Eh
One Electron Energy	-6169.57320232	Eh
Two Electron Energy	2522.67726267	Eh
Potential Energy	-3491.08526393	Eh
Kinetic Energy	1743.00740520	Eh
Virial Ratio	2.00290903
Dispersion correction	-0.019680623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.47813	69.51505	-0.96308
y	29.17431	-28.48042	0.69389
z	-3.48628	4.84912	1.36285
μ [Debye]			4.59381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07785873	Eh
Final Single Point Energy	-1748.09753936
CPCM Dielectric	-0.02095324	Eh
Nuclear Repulsion	1898.81808092	Eh
Dispersion correction	-0.019680623	Eh

Report data

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