piperalin_CONF25_octanol

Title:	piperalin_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435133
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_CONF25_octanol
Cl	3.445120	-3.276996	1.011049
Cl	5.316354	-0.882111	1.816945
O	-0.477958	-0.894883	-1.392078
O	-0.109872	1.315699	-1.425785
N	-3.500411	0.991142	-0.400090
C	-3.096057	2.060602	0.509153
C	-3.307889	3.405632	-0.186232
C	-4.888894	1.080921	-0.812266
C	-4.742671	3.581918	-0.670069
C	-5.160362	2.395134	-1.528710
C	-3.118354	-0.336040	0.035053
C	-3.758870	2.017910	1.889572
C	-2.850204	-1.281187	-1.133354
C	-1.749067	-0.822102	-2.063670
C	0.215453	0.192967	-1.123814
C	1.474108	-0.112341	-0.389652
C	1.836446	-1.414882	-0.064076
C	2.304404	0.942539	-0.023772
C	3.017113	-1.656744	0.617294
C	3.482924	0.701250	0.656093
C	3.845567	-0.598207	0.977485
H	-2.019337	1.940696	0.668487
H	-2.628843	3.463109	-1.043208
H	-3.026851	4.215599	0.492085
H	-5.584825	0.970832	0.037301
H	-5.112938	0.253069	-1.488860
H	-4.836717	4.512423	-1.235089
H	-5.420155	3.673953	0.184629
H	-6.220751	2.456319	-1.786111
H	-4.602849	2.408950	-2.470566
H	-2.211701	-0.255056	0.641709
H	-3.871676	-0.799734	0.691000
H	-4.839645	2.160694	1.851290
H	-3.573252	1.068850	2.395676
H	-3.352099	2.804538	2.527920
H	-2.618828	-2.276396	-0.744175
H	-3.750737	-1.402084	-1.741273
H	-1.937748	0.186562	-2.429255
H	-1.668173	-1.487926	-2.923756
H	1.207980	-2.252036	-0.333400
H	2.037974	1.961205	-0.268335
H	4.125962	1.523946	0.936935

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	1.721467
Cl2	C21	1.717122
O3	C14	1.439462
O3	C15	1.317650
O4	C15	1.207290
N5	C6	1.460811
N5	C11	1.448009
N5	C8	1.451149
C6	C7	1.528901
C6	C12	1.531894
C6	H22	1.095030
C7	H23	1.094904
C7	H24	1.093226
C7	C9	1.524393
C8	H26	1.092389
C8	H25	1.103723
C8	C10	1.521231
C9	H27	1.092672
C9	C10	1.523216
C9	H28	1.094515
C10	H29	1.092897
C10	H30	1.094580
C11	H32	1.101260
C11	C13	1.526559
C11	H31	1.093897
C12	H34	1.091472
C12	H35	1.091666
C12	H33	1.090838
C13	H37	1.093225
C13	C14	1.512861
C13	H36	1.093360
C14	H39	1.090694
C14	H38	1.089337
C15	C16	1.488764
C16	C18	1.391413
C16	C17	1.390648
C17	C19	1.384463
C17	H40	1.080894
C18	H41	1.080961
C18	C20	1.381791
C19	C21	1.391608
C20	H42	1.081295
C20	C21	1.386864

Solvation input


CPCM Dielectric	-0.01715055Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.08805601	Eh
Nuclear Repulsion	1945.23815178	Eh
Electronic Energy	-3693.32620779	Eh
One Electron Energy	-6263.06908591	Eh
Two Electron Energy	2569.74287813	Eh
Potential Energy	-3491.09337810	Eh
Kinetic Energy	1743.00532209	Eh
Virial Ratio	2.00291607
Dispersion correction	-0.021130631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.66216	66.61222	-1.04994
y	28.11005	-28.39940	-0.28935
z	-9.69550	9.71262	0.01712
μ [Debye]			2.76856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08805601	Eh
Final Single Point Energy	-1748.10918664
CPCM Dielectric	-0.01715055	Eh
Nuclear Repulsion	1945.23815178	Eh
Dispersion correction	-0.021130631	Eh

Report data

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