piperalin_CONF183_water

Title:	piperalin_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435059
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_CONF183_water
Cl	3.459210	0.375021	2.567972
Cl	5.578848	-0.449800	0.404692
O	-0.920000	-1.736844	0.726480
O	-0.478610	-2.773015	-1.207343
N	-3.824992	1.315889	-0.456014
C	-3.133952	1.669219	-1.702634
C	-4.043033	2.561072	-2.549526
C	-4.206781	2.489435	0.316846
C	-4.491898	3.805913	-1.795353
C	-5.129520	3.401906	-0.473940
C	-3.101193	0.359037	0.364082
C	-1.745919	2.294075	-1.527016
C	-3.064216	-1.039836	-0.238289
C	-2.326388	-2.035884	0.632066
C	-0.121965	-2.126924	-0.248100
C	1.284528	-1.690870	-0.049235
C	1.672380	-0.936017	1.052860
C	2.229771	-2.053745	-1.003645
C	2.995029	-0.554303	1.196509
C	3.549308	-1.670627	-0.860637
C	3.936225	-0.920056	0.239230
H	-2.992831	0.741718	-2.264124
H	-4.924787	1.986175	-2.848912
H	-3.521078	2.831861	-3.470460
H	-3.336551	3.067656	0.668082
H	-4.721785	2.148032	1.217737
H	-5.193145	4.383985	-2.401968
H	-3.636189	4.461274	-1.604997
H	-5.371791	4.280242	0.128316
H	-6.071972	2.880137	-0.666631
H	-2.082257	0.697517	0.603263
H	-3.621129	0.291197	1.324081
H	-1.764721	3.230053	-0.966309
H	-1.053208	1.621381	-1.018782
H	-1.313596	2.510903	-2.505243
H	-4.087272	-1.410696	-0.344077
H	-2.633539	-1.038815	-1.242092
H	-2.466381	-3.055724	0.272660
H	-2.682669	-1.993505	1.660803
H	0.959063	-0.639108	1.808674
H	1.944784	-2.639986	-1.866026
H	4.280578	-1.954306	-1.604604

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	1.720470
Cl2	C21	1.716604
O3	C15	1.318646
O3	C14	1.440925
O4	C15	1.210279
N5	C6	1.468482
N5	C11	1.453275
N5	C8	1.456120
C6	H22	1.093364
C6	C7	1.529397
C6	C12	1.532293
C7	H24	1.092650
C7	C9	1.523117
C7	H23	1.094362
C8	H26	1.092424
C8	H25	1.102273
C8	C10	1.519669
C9	H27	1.092656
C9	H28	1.094519
C9	C10	1.521813
C10	H30	1.094344
C10	H29	1.092191
C11	C13	1.523504
C11	H32	1.093862
C11	H31	1.100003
C12	H35	1.091259
C12	H33	1.091238
C12	H34	1.091177
C13	H36	1.093331
C13	H37	1.092293
C13	C14	1.514602
C14	H38	1.090341
C14	H39	1.089510
C15	C16	1.485905
C16	C17	1.390987
C16	C18	1.391424
C17	C19	1.384103
C17	H40	1.080847
C18	C20	1.381452
C18	H41	1.081017
C19	C21	1.391405
C20	C21	1.386639
C20	H42	1.081072

Solvation input


CPCM Dielectric	-0.02060764Eh
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	-1748.07724276	Eh
Nuclear Repulsion	1918.03701521	Eh
Electronic Energy	-3666.11425797	Eh
One Electron Energy	-6208.01864253	Eh
Two Electron Energy	2541.90438456	Eh
Potential Energy	-3491.08501999	Eh
Kinetic Energy	1743.00777723	Eh
Virial Ratio	2.00290846
Dispersion correction	-0.019788753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.16892	62.64364	-0.52528
y	20.59785	-20.29260	0.30525
z	-17.99085	18.29020	0.29935
μ [Debye]			1.72150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07724276	Eh
Final Single Point Energy	-1748.09703151
CPCM Dielectric	-0.02060764	Eh
Nuclear Repulsion	1918.03701521	Eh
Dispersion correction	-0.019788753	Eh

Report data

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