piperalin_CONF76_octanol

Title:	piperalin_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435097
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_CONF76_octanol
Cl	4.231283	-1.043548	-1.573187
Cl	5.535633	-0.525495	1.235292
O	-0.730093	-1.966595	-0.369363
O	-1.012903	-1.747725	1.842452
N	-3.411362	1.430901	-0.881038
C	-2.845109	2.716771	-0.475659
C	-3.479974	3.830017	-1.309200
C	-4.854409	1.368764	-0.730688
C	-5.000656	3.824540	-1.213187
C	-5.540978	2.443623	-1.558737
C	-2.737129	0.288949	-0.292853
C	-2.924096	3.012198	1.025195
C	-2.751834	-0.919947	-1.223440
C	-2.130352	-2.167800	-0.633885
C	-0.311265	-1.733347	0.860074
C	1.147735	-1.449055	0.913990
C	1.929359	-1.395747	-0.235152
C	1.732148	-1.215857	2.154891
C	3.280796	-1.110838	-0.140084
C	3.081419	-0.933936	2.249759
C	3.860438	-0.879486	1.103534
H	-1.782132	2.678725	-0.737294
H	-3.186616	3.694530	-2.354902
H	-3.075453	4.795372	-0.994166
H	-5.167222	1.460155	0.323498
H	-5.200500	0.386469	-1.060305
H	-5.422044	4.579328	-1.881491
H	-5.316476	4.100914	-0.202424
H	-6.619901	2.395342	-1.392411
H	-5.374082	2.238535	-2.620825
H	-1.699081	0.576165	-0.105422
H	-3.162277	0.009632	0.684139
H	-3.947040	3.113647	1.389664
H	-2.442071	2.230143	1.615202
H	-2.405869	3.946223	1.250923
H	-3.779175	-1.188814	-1.484615
H	-2.251201	-0.663406	-2.160610
H	-2.171213	-2.986464	-1.351865
H	-2.649233	-2.487094	0.270246
H	1.499732	-1.570853	-1.211515
H	1.138141	-1.252551	3.057424
H	3.531615	-0.754362	3.216381

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	1.720970
Cl2	C21	1.717250
O3	C15	1.319597
O3	C14	1.439160
O4	C15	1.207298
N5	C8	1.452188
N5	C11	1.450726
N5	C6	1.462339
C6	C12	1.531691
C6	C7	1.528778
C6	H22	1.095363
C7	H24	1.093066
C7	C9	1.523720
C7	H23	1.094490
C8	H25	1.103409
C8	H26	1.092396
C8	C10	1.520646
C9	H27	1.092659
C9	C10	1.522591
C9	H28	1.094425
C10	H29	1.092735
C10	H30	1.094507
C11	H32	1.101491
C11	C13	1.525660
C11	H31	1.093237
C12	H34	1.091818
C12	H33	1.090662
C12	H35	1.091749
C13	H36	1.093586
C13	H37	1.093039
C13	C14	1.513589
C14	H38	1.089668
C14	H39	1.090247
C15	C16	1.487417
C16	C18	1.391314
C16	C17	1.390793
C17	C19	1.384411
C17	H40	1.080984
C18	H41	1.081090
C18	C20	1.381670
C19	C21	1.391436
C20	C21	1.386963
C20	H42	1.081333

Solvation input


CPCM Dielectric	-0.01689669Eh
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	-1748.08834706	Eh
Nuclear Repulsion	1907.97118294	Eh
Electronic Energy	-3656.05953000	Eh
One Electron Energy	-6188.04976486	Eh
Two Electron Energy	2531.99023486	Eh
Potential Energy	-3491.09888461	Eh
Kinetic Energy	1743.01053755	Eh
Virial Ratio	2.00291324
Dispersion correction	-0.019665084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.95434	68.11652	-0.83781
y	25.86332	-25.84055	0.02277
z	-4.89298	4.75723	-0.13575
μ [Debye]			2.15810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08834706	Eh
Final Single Point Energy	-1748.10801214
CPCM Dielectric	-0.01689669	Eh
Nuclear Repulsion	1907.97118294	Eh
Dispersion correction	-0.019665084	Eh

Report data

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