piperalin_CONF5_octanol

Title:	piperalin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435106
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_CONF5_octanol
Cl	2.444235	0.959337	2.417653
Cl	4.581947	0.668897	0.133793
O	-1.443185	-2.028549	0.729471
O	-0.893911	-2.920125	-1.244783
N	-2.593018	0.514499	-0.399924
C	-2.494483	1.762488	0.357569
C	-1.121624	2.393968	0.122750
C	-2.387032	0.691233	-1.826017
C	-0.830580	2.605931	-1.356916
C	-1.023168	1.301487	-2.116686
C	-3.790200	-0.245145	-0.090184
C	-3.626264	2.763495	0.101763
C	-3.667217	-1.745129	-0.338538
C	-2.795884	-2.504663	0.643890
C	-0.629554	-2.238099	-0.282834
C	0.676710	-1.546260	-0.119887
C	0.944087	-0.738171	0.978723
C	1.627709	-1.672442	-1.127655
C	2.146145	-0.056588	1.061106
C	2.828548	-0.994072	-1.044750
C	3.091532	-0.180968	0.047981
H	-2.549284	1.482759	1.415575
H	-0.355345	1.738022	0.546704
H	-1.060177	3.339199	0.668624
H	-3.173837	1.313590	-2.287679
H	-2.451310	-0.282679	-2.316161
H	0.188442	2.977324	-1.488654
H	-1.492274	3.374361	-1.767902
H	-0.920605	1.459513	-3.193130
H	-0.244222	0.590706	-1.824604
H	-4.028365	-0.090726	0.966870
H	-4.665208	0.118754	-0.652263
H	-3.511743	3.631597	0.753621
H	-3.648306	3.129624	-0.925312
H	-4.605068	2.330752	0.316132
H	-4.665563	-2.180898	-0.232365
H	-3.369604	-1.951912	-1.366811
H	-2.797824	-3.571969	0.412396
H	-3.179205	-2.384048	1.656638
H	0.222681	-0.619164	1.774701
H	1.434428	-2.292582	-1.991940
H	3.561075	-1.091037	-1.834094

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	1.720808
Cl2	C21	1.717839
O3	C14	1.436594
O3	C15	1.315549
O4	C15	1.208466
N5	C8	1.451691
N5	C6	1.463209
N5	C11	1.451290
C6	C7	1.529264
C6	C12	1.532442
C6	H22	1.095732
C7	C9	1.522842
C7	H24	1.093259
C7	H23	1.094160
C8	H25	1.104320
C8	H26	1.092189
C8	C10	1.522177
C9	C10	1.521813
C9	H27	1.092563
C9	H28	1.094181
C10	H30	1.094202
C10	H29	1.092805
C11	H32	1.101814
C11	C13	1.525371
C11	H31	1.094500
C12	H33	1.091620
C12	H35	1.091457
C12	H34	1.090605
C13	H37	1.090265
C13	H36	1.094469
C13	C14	1.516996
C14	H38	1.092124
C14	H39	1.089560
C15	C16	1.487118
C16	C17	1.389763
C16	C18	1.391372
C17	C19	1.384300
C17	H40	1.080819
C18	C20	1.381692
C18	H41	1.081166
C19	C21	1.391276
C20	H42	1.081232
C20	C21	1.387213

Solvation input


CPCM Dielectric	-0.01624940Eh
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	-1748.08531568	Eh
Nuclear Repulsion	2080.75284850	Eh
Electronic Energy	-3828.83816418	Eh
One Electron Energy	-6534.16500000	Eh
Two Electron Energy	2705.32683582	Eh
Potential Energy	-3491.10032034	Eh
Kinetic Energy	1743.01500466	Eh
Virial Ratio	2.00290893
Dispersion correction	-0.025282232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.28883	47.11170	-1.17714
y	8.49565	-8.31047	0.18518
z	-14.37059	14.49481	0.12423
μ [Debye]			3.04526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08531568	Eh
Final Single Point Energy	-1748.11059792
CPCM Dielectric	-0.0162494	Eh
Nuclear Repulsion	2080.7528485	Eh
Dispersion correction	-0.025282232	Eh

Report data

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