piperalin_CONF37_octanol

Title:	piperalin_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435118
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_CONF37_octanol
Cl	4.556731	0.613056	-0.646168
Cl	5.167461	-1.049477	1.950365
O	-1.127059	-1.924935	0.095196
O	-0.496388	-0.569493	-1.576279
N	-3.460870	0.897312	-0.316497
C	-2.660470	2.107773	-0.489219
C	-2.881704	2.656888	-1.898943
C	-4.881453	1.107489	-0.525510
C	-4.356222	2.903899	-2.192953
C	-5.159322	1.639360	-1.923249
C	-3.171105	0.166959	0.900123
C	-2.877060	3.179100	0.583189
C	-3.376693	-1.337553	0.750313
C	-2.509965	-1.984717	-0.306734
C	-0.259813	-1.186378	-0.565152
C	1.079822	-1.187325	0.083619
C	2.079393	-0.412229	-0.492388
C	1.354403	-1.918137	1.235906
C	3.338486	-0.362730	0.077892
C	2.614869	-1.872838	1.803038
C	3.609847	-1.096489	1.229173
H	-1.613036	1.796582	-0.420840
H	-2.488313	1.932279	-2.618771
H	-2.302070	3.574461	-2.027862
H	-5.317045	1.792718	0.222062
H	-5.401352	0.155580	-0.394975
H	-4.485537	3.227386	-3.228632
H	-4.735161	3.719776	-1.569309
H	-6.230321	1.826570	-2.033858
H	-4.892783	0.871551	-2.656503
H	-2.131931	0.357914	1.183468
H	-3.774996	0.514350	1.753013
H	-2.672362	2.791364	1.583098
H	-2.196041	4.016934	0.420698
H	-3.890921	3.581546	0.589785
H	-3.201942	-1.818566	1.716736
H	-4.415604	-1.558919	0.491258
H	-2.651061	-1.517397	-1.279571
H	-2.744388	-3.045377	-0.399929
H	1.880580	0.160715	-1.388030
H	0.598780	-2.529928	1.707429
H	2.825486	-2.443397	2.697180

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	1.720623
Cl2	C21	1.717117
O3	C15	1.316678
O3	C14	1.441371
O4	C15	1.207846
N5	C8	1.451178
N5	C11	1.448290
N5	C6	1.461400
C6	C12	1.531245
C6	C7	1.528984
C6	H22	1.094821
C7	C9	1.523699
C7	H24	1.092948
C7	H23	1.094517
C8	C10	1.521109
C8	H26	1.092458
C8	H25	1.103695
C9	C10	1.522094
C9	H27	1.092702
C9	H28	1.094615
C10	H29	1.092850
C10	H30	1.094639
C11	H32	1.101266
C11	C13	1.525866
C11	H31	1.093906
C12	H33	1.091814
C12	H35	1.090835
C12	H34	1.091859
C13	H37	1.093366
C13	H36	1.093565
C13	C14	1.512411
C14	H38	1.088443
C14	H39	1.090247
C15	C16	1.488465
C16	C18	1.391850
C16	C17	1.389856
C17	C19	1.383107
C17	H40	1.081650
C18	C20	1.382919
C18	H41	1.080550
C19	C21	1.391936
C20	H42	1.081382
C20	C21	1.386369

Solvation input


CPCM Dielectric	-0.01766618Eh
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	-1748.08806776	Eh
Nuclear Repulsion	1952.51010865	Eh
Electronic Energy	-3700.59817641	Eh
One Electron Energy	-6277.67782550	Eh
Two Electron Energy	2577.07964909	Eh
Potential Energy	-3491.10111982	Eh
Kinetic Energy	1743.01305206	Eh
Virial Ratio	2.00291163
Dispersion correction	-0.021232110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.87921	67.42541	-1.45380
y	16.69814	-17.44535	-0.74720
z	-6.64549	7.94503	1.29953
μ [Debye]			5.30782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08806776	Eh
Final Single Point Energy	-1748.10929987
CPCM Dielectric	-0.01766618	Eh
Nuclear Repulsion	1952.51010865	Eh
Dispersion correction	-0.021232110	Eh

Report data

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