piperalin_CONF223_water

Title:	piperalin_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435047
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_CONF223_water
Cl	4.735542	-1.154781	-1.216431
Cl	5.209575	-0.095374	1.697269
O	-1.146938	-1.806511	0.874376
O	-0.392186	-2.385254	-1.150295
N	-3.942612	1.286041	-0.281720
C	-3.035775	1.735046	-1.347867
C	-3.697853	2.854345	-2.151959
C	-4.349229	2.375469	0.595755
C	-4.139334	4.017839	-1.277223
C	-5.034626	3.498141	-0.163251
C	-3.405827	0.191788	0.512722
C	-1.632554	2.129701	-0.881581
C	-3.193822	-1.093384	-0.274910
C	-2.500032	-2.168484	0.535353
C	-0.207356	-1.934054	-0.042680
C	1.121391	-1.463037	0.427901
C	2.180243	-1.511453	-0.471977
C	1.334351	-0.982711	1.717021
C	3.438929	-1.087002	-0.088205
C	2.594551	-0.562301	2.101749
C	3.649322	-0.612914	1.203303
H	-2.913187	0.897497	-2.038462
H	-4.570007	2.448475	-2.673142
H	-3.003527	3.190010	-2.925872
H	-3.502533	2.791410	1.166318
H	-5.038863	1.968361	1.339105
H	-4.662500	4.765025	-1.877740
H	-3.268954	4.522256	-0.846379
H	-5.296364	4.294976	0.536827
H	-5.973758	3.130603	-0.588778
H	-2.475926	0.476688	1.026420
H	-4.125737	-0.018840	1.308187
H	-1.048369	2.489214	-1.729988
H	-1.637787	2.921295	-0.131210
H	-1.088546	1.282844	-0.460257
H	-4.161909	-1.497328	-0.580798
H	-2.634744	-0.916706	-1.194597
H	-2.507381	-3.124961	0.011862
H	-2.989956	-2.311442	1.497993
H	2.029720	-1.880547	-1.477113
H	0.531173	-0.929251	2.437527
H	2.758728	-0.193271	3.104551

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	1.720085
Cl2	C21	1.716461
O3	C15	1.319118
O3	C14	1.441119
O4	C15	1.210188
N5	C8	1.456761
N5	C6	1.469908
N5	C11	1.454877
C6	H22	1.092446
C6	C7	1.528967
C6	C12	1.530426
C7	C9	1.521114
C7	H24	1.092566
C7	H23	1.094082
C8	C10	1.518635
C8	H25	1.102471
C8	H26	1.092658
C9	H28	1.094360
C9	H27	1.092067
C9	C10	1.520713
C10	H29	1.092503
C10	H30	1.094590
C11	C13	1.522162
C11	H32	1.093343
C11	H31	1.099895
C12	H35	1.091158
C12	H34	1.090736
C12	H33	1.091016
C13	H36	1.092671
C13	H37	1.090691
C13	C14	1.514500
C14	H38	1.090388
C14	H39	1.089559
C15	C16	1.486227
C16	C18	1.392083
C16	C17	1.390429
C17	C19	1.382653
C17	H40	1.081289
C18	H41	1.080316
C18	C20	1.383063
C19	C21	1.391768
C20	C21	1.386473
C20	H42	1.081087

Solvation input


CPCM Dielectric	-0.02130503Eh
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	-1748.07761369	Eh
Nuclear Repulsion	1925.26130350	Eh
Electronic Energy	-3673.33891719	Eh
One Electron Energy	-6222.47307259	Eh
Two Electron Energy	2549.13415540	Eh
Potential Energy	-3491.09970613	Eh
Kinetic Energy	1743.02209244	Eh
Virial Ratio	2.00290043
Dispersion correction	-0.020341108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.25967	65.23434	-1.02533
y	24.64189	-24.14383	0.49805
z	-4.97317	6.51023	1.53706
μ [Debye]			4.86402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07761369	Eh
Final Single Point Energy	-1748.0979548
CPCM Dielectric	-0.02130503	Eh
Nuclear Repulsion	1925.2613035	Eh
Dispersion correction	-0.020341108	Eh

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