piperalin_CONF34_gas

Title:	piperalin_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435215
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_CONF34_gas
Cl	4.599256	0.437323	-1.031023
Cl	5.248839	-1.093816	1.634855
O	-1.155001	-1.780567	0.104226
O	-0.543888	-0.524548	-1.656245
N	-3.551989	0.914220	-0.210054
C	-2.755727	2.118952	-0.406124
C	-2.936259	2.606489	-1.843021
C	-4.964745	1.088434	-0.472298
C	-4.403474	2.818511	-2.196163
C	-5.197062	1.552876	-1.902299
C	-3.267419	0.186562	1.004010
C	-3.017089	3.226107	0.620289
C	-3.410328	-1.321966	0.811567
C	-2.529893	-1.866478	-0.293437
C	-0.288312	-1.096263	-0.631323
C	1.074357	-1.118591	-0.029848
C	2.082891	-0.433474	-0.695094
C	1.367159	-1.793552	1.150835
C	3.370614	-0.418099	-0.190285
C	2.653796	-1.779977	1.655657
C	3.660197	-1.095178	0.990919
H	-1.709562	1.815738	-0.301499
H	-2.506834	1.854768	-2.510125
H	-2.366479	3.526987	-1.990765
H	-5.440948	1.795551	0.229344
H	-5.471704	0.132665	-0.320128
H	-4.502164	3.096208	-3.247725
H	-4.816407	3.653492	-1.621499
H	-6.264791	1.714520	-2.067596
H	-4.882078	0.758576	-2.584922
H	-2.240161	0.405294	1.308735
H	-3.899595	0.500403	1.849841
H	-2.846283	2.873752	1.638879
H	-2.342969	4.067105	0.452974
H	-4.035372	3.613134	0.576288
H	-3.198357	-1.832629	1.754772
H	-4.443877	-1.575437	0.559597
H	-2.698393	-1.315856	-1.217555
H	-2.736118	-2.923851	-0.468213
H	1.860661	0.091132	-1.613965
H	0.597463	-2.334327	1.681330
H	2.886975	-2.304225	2.571597

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	1.717017
Cl2	C21	1.714188
O3	C15	1.326821
O3	C14	1.433822
O4	C15	1.201100
N5	C8	1.447412
N5	C11	1.443751
N5	C6	1.457345
C6	C12	1.532196
C6	C7	1.528057
C6	H22	1.094233
C7	C9	1.523937
C7	H24	1.092609
C7	H23	1.092940
C8	C10	1.521375
C8	H26	1.092546
C8	H25	1.104122
C9	C10	1.522488
C9	H27	1.092080
C9	H28	1.094507
C10	H29	1.092473
C10	H30	1.093664
C11	H32	1.101623
C11	C13	1.527453
C11	H31	1.093600
C12	H33	1.091263
C12	H35	1.090241
C12	H34	1.090738
C13	H37	1.093600
C13	H36	1.093318
C13	C14	1.514164
C14	H38	1.088839
C14	H39	1.091381
C15	C16	1.489677
C16	C18	1.391157
C16	C17	1.388913
C17	C19	1.383221
C17	H40	1.081167
C18	C20	1.382195
C18	H41	1.079951
C19	C21	1.391954
C20	H42	1.080812
C20	C21	1.386964

Total SCF energy

	Value	Units
Total Energy	-1748.06884239	Eh
Nuclear Repulsion	1951.70388581	Eh
Electronic Energy	-3699.77272820	Eh
One Electron Energy	-6275.61860469	Eh
Two Electron Energy	2575.84587649	Eh
Potential Energy	-3491.13288982	Eh
Kinetic Energy	1743.06404743	Eh
Virial Ratio	2.00287126
Dispersion correction	-0.021323954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.91136	68.84944	-1.06192
y	17.24572	-17.64941	-0.40369
z	-3.71575	4.50127	0.78552
μ [Debye]			3.51070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06884239	Eh
Final Single Point Energy	-1748.09016634
Nuclear Repulsion	1951.70388581	Eh
Dispersion correction	-0.021323954	Eh

Report data

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