piperalin_CONF251_water

Title:	piperalin_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435040
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_CONF251_water
Cl	3.584968	0.468489	-1.226418
Cl	5.688728	-0.801805	0.727172
O	-0.885913	-1.592210	0.422560
O	-0.472272	-3.051889	2.060123
N	-3.838596	1.502618	-0.391286
C	-3.660020	1.687494	-1.835618
C	-4.745297	2.625691	-2.364646
C	-3.794451	2.760863	0.338973
C	-4.757630	3.963296	-1.637240
C	-4.863253	3.729524	-0.137174
C	-2.913332	0.550770	0.200084
C	-2.263143	2.147258	-2.261926
C	-3.005387	-0.849991	-0.392187
C	-2.295612	-1.882185	0.452359
C	-0.091636	-2.232107	1.255918
C	1.334101	-1.845070	1.102518
C	1.748096	-0.949347	0.122492
C	2.272448	-2.409337	1.961112
C	3.089006	-0.629594	0.001489
C	3.610050	-2.083911	1.844603
C	4.023185	-1.194073	0.864702
H	-3.832715	0.714984	-2.304449
H	-5.719807	2.143393	-2.243195
H	-4.600865	2.769026	-3.438116
H	-2.807511	3.247709	0.274252
H	-3.950307	2.541106	1.398145
H	-5.589803	4.576779	-1.989693
H	-3.845235	4.524707	-1.859548
H	-4.765199	4.668330	0.412730
H	-5.851196	3.324561	0.101954
H	-1.871614	0.903809	0.158696
H	-3.160360	0.482690	1.264131
H	-1.492550	1.426944	-1.982019
H	-2.223296	2.250960	-3.347432
H	-1.982234	3.109649	-1.832561
H	-4.052938	-1.156598	-0.441962
H	-2.618952	-0.887259	-1.413635
H	-2.457632	-2.887600	0.058895
H	-2.656992	-1.854044	1.482334
H	1.040147	-0.497601	-0.558008
H	1.966997	-3.106407	2.728564
H	4.336204	-2.522100	2.514877

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	1.720326
Cl2	C21	1.716631
O3	C15	1.317129
O3	C14	1.439522
O4	C15	1.209823
N5	C11	1.453219
N5	C6	1.467025
N5	C8	1.455475
C6	H22	1.093344
C6	C7	1.529023
C6	C12	1.531139
C7	H24	1.092586
C7	C9	1.522649
C7	H23	1.094089
C8	H26	1.092900
C8	C10	1.518999
C8	H25	1.102388
C9	C10	1.521842
C9	H27	1.092290
C9	H28	1.094106
C10	H29	1.092413
C10	H30	1.094170
C11	C13	1.523611
C11	H32	1.094465
C11	H31	1.100693
C12	H35	1.090624
C12	H34	1.091176
C12	H33	1.091336
C13	H37	1.092738
C13	H36	1.092634
C13	C14	1.510782
C14	H38	1.091753
C14	H39	1.091896
C15	C16	1.485279
C16	C17	1.390742
C16	C18	1.391429
C17	C19	1.383808
C17	H40	1.080901
C18	C20	1.381541
C18	H41	1.080828
C19	C21	1.391569
C20	H42	1.081007
C20	C21	1.386614

Solvation input


CPCM Dielectric	-0.02113271Eh
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	-1748.07872866	Eh
Nuclear Repulsion	1897.55601956	Eh
Electronic Energy	-3645.63474822	Eh
One Electron Energy	-6166.82580108	Eh
Two Electron Energy	2521.19105285	Eh
Potential Energy	-3491.10153407	Eh
Kinetic Energy	1743.02280541	Eh
Virial Ratio	2.00290066
Dispersion correction	-0.019281489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.19327	64.70283	-0.49044
y	22.71087	-22.33004	0.38083
z	-9.61050	9.20616	-0.40434
μ [Debye]			1.88342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07872866	Eh
Final Single Point Energy	-1748.09801015
CPCM Dielectric	-0.02113271	Eh
Nuclear Repulsion	1897.55601956	Eh
Dispersion correction	-0.019281489	Eh

Report data

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