piperalin_CONF176_gas

Title:	piperalin_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435239
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_CONF176_gas
Cl	5.052861	-2.804302	-0.592403
Cl	5.554822	0.057183	0.605103
O	-0.941596	-1.245673	0.418947
O	-0.207451	-3.218818	-0.333472
N	-4.017960	1.703477	-0.159095
C	-4.583131	2.342333	-1.342176
C	-5.684254	3.310895	-0.909930
C	-3.470779	2.639575	0.802577
C	-5.183534	4.332426	0.103672
C	-4.533296	3.617601	1.280436
C	-3.122142	0.604547	-0.451753
C	-3.557667	3.013915	-2.262452
C	-3.196918	-0.490911	0.608348
C	-2.303163	-1.675017	0.312800
C	0.005796	-2.106354	0.066963
C	1.369190	-1.531462	0.222919
C	2.446080	-2.308564	-0.184862
C	1.596874	-0.265623	0.753848
C	3.738755	-1.828557	-0.073096
C	2.888306	0.212915	0.871343
C	3.962701	-0.561096	0.457721
H	-5.061945	1.544743	-1.921056
H	-6.495658	2.731469	-0.460900
H	-6.099073	3.809209	-1.789534
H	-2.607020	3.197549	0.399648
H	-3.089815	2.078792	1.659227
H	-6.010040	4.959171	0.445319
H	-4.461782	5.009337	-0.363535
H	-4.085819	4.334868	1.972253
H	-5.294496	3.065224	1.838606
H	-3.417963	0.165114	-1.409612
H	-2.080553	0.937230	-0.580334
H	-3.043584	3.849827	-1.787067
H	-2.794425	2.308622	-2.594275
H	-4.048199	3.401069	-3.156566
H	-2.962801	-0.096881	1.600615
H	-4.226586	-0.852175	0.659319
H	-2.490380	-2.067344	-0.690466
H	-2.483231	-2.488605	1.019677
H	2.273058	-3.293789	-0.595474
H	0.772576	0.351967	1.079333
H	3.072062	1.194146	1.285795

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	1.717158
Cl2	C21	1.714304
O3	C15	1.327485
O3	C14	1.431596
O4	C15	1.201415
N5	C8	1.449310
N5	C6	1.458505
N5	C11	1.447683
C6	C12	1.532810
C6	H22	1.095680
C6	C7	1.528863
C7	C9	1.523691
C7	H24	1.092746
C7	H23	1.093498
C8	H26	1.092456
C8	C10	1.521127
C8	H25	1.104430
C9	C10	1.522681
C9	H27	1.092082
C9	H28	1.094265
C10	H29	1.092391
C10	H30	1.093663
C11	H31	1.094580
C11	C13	1.526248
C11	H32	1.100963
C12	H33	1.090422
C12	H35	1.090848
C12	H34	1.090909
C13	H36	1.093007
C13	H37	1.092395
C13	C14	1.512697
C14	H39	1.092715
C14	H38	1.093395
C15	C16	1.487839
C16	C17	1.389196
C16	C18	1.391429
C17	C19	1.383440
C17	H40	1.081299
C18	C20	1.382245
C18	H41	1.080197
C19	C21	1.392256
C20	H42	1.080903
C20	C21	1.387264

Total SCF energy

	Value	Units
Total Energy	-1748.06918717	Eh
Nuclear Repulsion	1866.64745131	Eh
Electronic Energy	-3614.71663849	Eh
One Electron Energy	-6104.98169465	Eh
Two Electron Energy	2490.26505616	Eh
Potential Energy	-3491.11613022	Eh
Kinetic Energy	1743.04694305	Eh
Virial Ratio	2.00288130
Dispersion correction	-0.018864635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.94315	73.96190	-0.98125
y	35.59575	-34.50387	1.09189
z	-3.15756	3.40278	0.24523
μ [Debye]			3.78310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06918717	Eh
Final Single Point Energy	-1748.08805181
Nuclear Repulsion	1866.64745131	Eh
Dispersion correction	-0.018864635	Eh

Report data

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