piperalin_CONF64_water

Title:	piperalin_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435022
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_CONF64_water
Cl	2.954489	0.243068	2.905634
Cl	5.515324	-0.572964	1.286737
O	-0.899055	-1.515021	-0.103877
O	-0.042124	-2.400907	-1.964791
N	-3.371938	1.087598	-0.683251
C	-2.657805	2.359149	-0.821570
C	-2.917107	2.939068	-2.212175
C	-4.805445	1.218979	-0.891300
C	-4.404695	3.100750	-2.497073
C	-5.123381	1.779145	-2.268911
C	-3.065415	0.396004	0.555668
C	-2.945467	3.384438	0.278536
C	-3.187044	-1.121304	0.450442
C	-2.249586	-1.763126	-0.544287
C	0.096738	-1.862451	-0.889456
C	1.426582	-1.525717	-0.318297
C	1.555276	-0.866128	0.899331
C	2.566865	-1.884962	-1.030212
C	2.813210	-0.572008	1.396928
C	3.822325	-1.591904	-0.532770
C	3.950173	-0.933909	0.681078
H	-1.591282	2.118724	-0.760364
H	-2.478592	2.273775	-2.961975
H	-2.399055	3.896807	-2.305154
H	-5.277734	1.852017	-0.121165
H	-5.265764	0.233588	-0.790854
H	-4.557152	3.450021	-3.520596
H	-4.832759	3.867879	-1.844701
H	-6.204911	1.901835	-2.365995
H	-4.817982	1.056494	-3.032238
H	-2.044939	0.650460	0.852683
H	-3.705433	0.732249	1.385536
H	-3.983671	3.718360	0.292090
H	-2.715714	2.987611	1.268806
H	-2.321263	4.268215	0.134918
H	-3.028189	-1.556423	1.440802
H	-4.201412	-1.405866	0.159818
H	-2.390162	-1.351670	-1.544132
H	-2.414273	-2.841584	-0.594078
H	0.686891	-0.573803	1.472869
H	2.487463	-2.398397	-1.978019
H	4.705071	-1.875152	-1.088756

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	1.716625
O3	C15	1.315084
O3	C14	1.442030
O4	C15	1.210604
N5	C8	1.454472
N5	C11	1.451613
N5	C6	1.464910
C6	C12	1.531078
C6	C7	1.528832
C6	H22	1.094998
C7	C9	1.523229
C7	H23	1.094125
C7	H24	1.092834
C8	H25	1.103133
C8	C10	1.520750
C8	H26	1.092236
C9	H28	1.094219
C9	H27	1.092169
C9	C10	1.521581
C10	H30	1.094605
C10	H29	1.092788
C11	H32	1.100620
C11	C13	1.525808
C11	H31	1.092857
C12	H34	1.091280
C12	H33	1.090667
C12	H35	1.091475
C13	H37	1.092877
C13	H36	1.093333
C13	C14	1.510049
C14	H39	1.092096
C14	H38	1.090297
C15	C16	1.485967
C16	C18	1.391447
C16	C17	1.390769
C17	C19	1.384380
C17	H40	1.080968
C18	H41	1.080860
C18	C20	1.381851
C19	C21	1.391438
C20	C21	1.386625
C20	H42	1.081014

Solvation input


CPCM Dielectric	-0.02025999Eh
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	-1748.07767394	Eh
Nuclear Repulsion	1924.72928844	Eh
Electronic Energy	-3672.80696237	Eh
One Electron Energy	-6221.56410298	Eh
Two Electron Energy	2548.75714061	Eh
Potential Energy	-3491.08820240	Eh
Kinetic Energy	1743.01052846	Eh
Virial Ratio	2.00290712
Dispersion correction	-0.019791973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.24332	63.15575	-1.08757
y	20.16109	-19.77325	0.38784
z	-20.42002	20.87566	0.45564
μ [Debye]			3.15515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07767394	Eh
Final Single Point Energy	-1748.09746591
CPCM Dielectric	-0.02025999	Eh
Nuclear Repulsion	1924.72928844	Eh
Dispersion correction	-0.019791973	Eh

Report data

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