piperalin_CONF16_water

Title:	piperalin_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435072
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_CONF16_water
Cl	2.966060	-2.339828	2.340279
Cl	4.918144	-0.008120	1.565573
O	-0.958306	-1.676729	-1.021068
O	-0.340516	-0.157834	-2.549143
N	-2.991708	0.740989	-0.340362
C	-2.158750	1.767931	0.281179
C	-1.925877	2.900315	-0.718619
C	-4.275614	1.234088	-0.803732
C	-3.234789	3.472882	-1.249048
C	-4.104259	2.357904	-1.814537
C	-3.102483	-0.471761	0.442927
C	-2.680686	2.288586	1.622991
C	-3.283112	-1.725424	-0.410567
C	-2.290264	-1.829274	-1.548390
C	-0.134208	-0.788217	-1.537145
C	1.110700	-0.630299	-0.739715
C	1.417760	-1.469766	0.325538
C	1.983392	0.399001	-1.079265
C	2.591976	-1.283080	1.034703
C	3.148350	0.592934	-0.362730
C	3.460029	-0.250722	0.692494
H	-1.187840	1.298400	0.475323
H	-1.337354	2.512488	-1.555676
H	-1.323944	3.681770	-0.248334
H	-4.911559	1.583024	0.027526
H	-4.818894	0.408679	-1.269916
H	-3.032854	4.226284	-2.013599
H	-3.772753	3.986805	-0.446755
H	-5.087098	2.739314	-2.100345
H	-3.643337	1.957701	-2.722753
H	-2.189065	-0.581539	1.032124
H	-3.922970	-0.429796	1.175504
H	-1.964944	2.988080	2.058338
H	-3.634272	2.810536	1.534471
H	-2.815070	1.477288	2.340490
H	-3.213340	-2.599638	0.241418
H	-4.279756	-1.760495	-0.858108
H	-2.487336	-1.075902	-2.306889
H	-2.338518	-2.809284	-2.024441
H	0.757770	-2.277562	0.608825
H	1.756374	1.063520	-1.900870
H	3.819338	1.399164	-0.624027

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	1.720809
Cl2	C21	1.716748
O3	C15	1.317166
O3	C14	1.440642
O4	C15	1.209994
N5	C8	1.451300
N5	C11	1.447956
N5	C6	1.461076
C6	H22	1.095818
C6	C7	1.528437
C6	C12	1.530999
C7	H23	1.094273
C7	H24	1.092778
C7	C9	1.523955
C8	C10	1.521201
C8	H25	1.103255
C8	H26	1.092603
C9	H28	1.094165
C9	H27	1.092214
C9	C10	1.522804
C10	H30	1.094289
C10	H29	1.092306
C11	H31	1.092491
C11	C13	1.527334
C11	H32	1.100740
C12	H35	1.091361
C12	H34	1.090685
C12	H33	1.091378
C13	H36	1.092796
C13	H37	1.093079
C13	C14	1.513662
C14	H38	1.087073
C14	H39	1.090584
C15	C16	1.486818
C16	C18	1.391526
C16	C17	1.390595
C17	H40	1.080913
C17	C19	1.384395
C18	C20	1.381361
C18	H41	1.080813
C19	C21	1.391541
C20	H42	1.080975
C20	C21	1.386505

Solvation input


CPCM Dielectric	-0.02059247Eh
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	-1748.07382674	Eh
Nuclear Repulsion	2008.67514534	Eh
Electronic Energy	-3756.74897207	Eh
One Electron Energy	-6389.90145131	Eh
Two Electron Energy	2633.15247923	Eh
Potential Energy	-3491.09480481	Eh
Kinetic Energy	1743.02097808	Eh
Virial Ratio	2.00289890
Dispersion correction	-0.022840461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.43161	56.27570	-1.15591
y	22.58781	-22.65553	-0.06771
z	-13.21591	13.66878	0.45287
μ [Debye]			3.16023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07382674	Eh
Final Single Point Energy	-1748.0966672
CPCM Dielectric	-0.02059247	Eh
Nuclear Repulsion	2008.67514534	Eh
Dispersion correction	-0.022840461	Eh

Report data

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