piperalin_CONF64_gas

Title:	piperalin_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435199
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_CONF64_gas
Cl	2.942451	0.280228	2.843604
Cl	5.468837	-0.431770	1.112065
O	-0.974480	-1.455461	-0.098253
O	-0.144507	-2.402315	-1.944926
N	-3.386901	1.075805	-0.562602
C	-2.615680	2.305652	-0.701829
C	-2.744350	2.818186	-2.136156
C	-4.790871	1.222741	-0.889020
C	-4.199040	3.007352	-2.548198
C	-4.974275	1.717929	-2.315877
C	-3.157605	0.365614	0.676139
C	-2.951291	3.390024	0.328442
C	-3.257617	-1.149221	0.505710
C	-2.315810	-1.704795	-0.537967
C	0.012033	-1.833504	-0.898257
C	1.350711	-1.474192	-0.355782
C	1.507969	-0.830568	0.865162
C	2.473379	-1.797682	-1.110299
C	2.773813	-0.510789	1.327590
C	3.735783	-1.476293	-0.652367
C	3.893459	-0.829819	0.565446
H	-1.567464	2.026637	-0.549652
H	-2.275079	2.091388	-2.805331
H	-2.187263	3.752282	-2.241368
H	-5.314429	1.900151	-0.191633
H	-5.279104	0.250769	-0.783265
H	-4.257832	3.305954	-3.597081
H	-4.654077	3.821047	-1.974887
H	-6.038338	1.861316	-2.518684
H	-4.617076	0.947483	-3.005814
H	-2.155174	0.610399	1.034583
H	-3.846936	0.678562	1.475976
H	-3.974606	3.755648	0.239687
H	-2.822914	3.025674	1.348865
H	-2.288385	4.247567	0.206622
H	-3.081562	-1.632514	1.470521
H	-4.271525	-1.432687	0.210248
H	-2.483793	-1.216199	-1.499960
H	-2.464002	-2.779703	-0.668769
H	0.650217	-0.574032	1.469644
H	2.353716	-2.300721	-2.059537
H	4.610267	-1.723034	-1.237600

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	1.718268
Cl2	C21	1.714366
O3	C14	1.433416
O3	C15	1.325191
O4	C15	1.201485
N5	C8	1.448886
N5	C11	1.446177
N5	C6	1.458317
C6	C12	1.532957
C6	C7	1.528575
C6	H22	1.095337
C7	C9	1.523708
C7	H24	1.092681
C7	H23	1.093730
C8	C10	1.521437
C8	H26	1.092834
C8	H25	1.104240
C9	C10	1.522358
C9	H27	1.092142
C9	H28	1.094460
C10	H29	1.092667
C10	H30	1.094162
C11	H32	1.101296
C11	C13	1.527669
C11	H31	1.092369
C12	H34	1.091098
C12	H33	1.090290
C12	H35	1.090717
C13	H37	1.093462
C13	H36	1.093356
C13	C14	1.511597
C14	H39	1.092931
C14	H38	1.091959
C15	C16	1.488436
C16	C17	1.389131
C16	C18	1.390800
C17	C19	1.385085
C17	H40	1.080254
C18	C20	1.380817
C18	H41	1.080935
C19	C21	1.391492
C20	C21	1.387753
C20	H42	1.080787

Total SCF energy

	Value	Units
Total Energy	-1748.07085286	Eh
Nuclear Repulsion	1935.76219274	Eh
Electronic Energy	-3683.83304560	Eh
One Electron Energy	-6243.43599903	Eh
Two Electron Energy	2559.60295343	Eh
Potential Energy	-3491.12336765	Eh
Kinetic Energy	1743.05251479	Eh
Virial Ratio	2.00287905
Dispersion correction	-0.020149580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.47755	62.63031	-0.84724
y	19.10957	-18.78189	0.32769
z	-19.49601	19.60430	0.10829
μ [Debye]			2.32533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07085286	Eh
Final Single Point Energy	-1748.09100244
Nuclear Repulsion	1935.76219274	Eh
Dispersion correction	-0.020149580	Eh

Report data

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