piperalin_CONF37_gas

Title:	piperalin_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435212
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_gas
Cl	4.558067	0.590108	-0.736381
Cl	5.168026	-1.042825	1.880817
O	-1.160126	-1.840410	0.102240
O	-0.505308	-0.553510	-1.619038
N	-3.494880	0.896316	-0.231383
C	-2.656335	2.074854	-0.409338
C	-2.801750	2.574641	-1.845984
C	-4.897725	1.120925	-0.507632
C	-4.256200	2.837622	-2.217580
C	-5.097365	1.599491	-1.937852
C	-3.250884	0.148465	0.979191
C	-2.893384	3.184750	0.619935
C	-3.423288	-1.354064	0.763766
C	-2.527353	-1.905294	-0.325823
C	-0.277169	-1.137131	-0.594397
C	1.063657	-1.145758	0.053941
C	2.069693	-0.396128	-0.542021
C	1.337632	-1.863745	1.213644
C	3.335744	-0.354179	0.013759
C	2.604010	-1.828105	1.766557
C	3.606757	-1.075039	1.173594
H	-1.622258	1.737028	-0.292822
H	-2.388901	1.811570	-2.510722
H	-2.199515	3.476137	-1.982403
H	-5.355834	1.841741	0.192090
H	-5.439637	0.182873	-0.364404
H	-4.330935	3.120218	-3.269817
H	-4.647593	3.685466	-1.646703
H	-6.156661	1.800553	-2.113738
H	-4.803903	0.797049	-2.620658
H	-2.226302	0.341124	1.308885
H	-3.893989	0.466075	1.815109
H	-2.756194	2.819142	1.639019
H	-2.182734	3.999007	0.471455
H	-3.894221	3.613253	0.559767
H	-3.248029	-1.881553	1.705320
H	-4.455586	-1.578876	0.481147
H	-2.667547	-1.346857	-1.250135
H	-2.744069	-2.958734	-0.511340
H	1.861806	0.160917	-1.445145
H	0.569346	-2.454425	1.690550
H	2.823726	-2.386745	2.665488

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	1.717108
Cl2	C21	1.714282
O3	C15	1.326468
O3	C14	1.434140
O4	C15	1.201062
N5	C6	1.457319
N5	C8	1.447321
N5	C11	1.443712
C6	H22	1.094083
C6	C12	1.532144
C6	C7	1.528033
C7	C9	1.524030
C7	H24	1.092699
C7	H23	1.092977
C8	H25	1.104106
C8	C10	1.521319
C8	H26	1.092760
C9	H28	1.094499
C9	H27	1.092084
C9	C10	1.522752
C10	H29	1.092460
C10	H30	1.093735
C11	H32	1.101462
C11	C13	1.527653
C11	H31	1.093428
C12	H33	1.091340
C12	H35	1.090371
C12	H34	1.090910
C13	H37	1.093642
C13	H36	1.093382
C13	C14	1.514516
C14	H38	1.088971
C14	H39	1.091384
C15	C16	1.489373
C16	C18	1.391215
C16	C17	1.388965
C17	C19	1.383306
C17	H40	1.081272
C18	C20	1.382279
C18	H41	1.080095
C19	C21	1.392230
C20	H42	1.080940
C20	C21	1.387161

Total SCF energy

	Value	Units
Total Energy	-1748.06878713	Eh
Nuclear Repulsion	1957.40601500	Eh
Electronic Energy	-3705.47480213	Eh
One Electron Energy	-6287.02511804	Eh
Two Electron Energy	2581.55031591	Eh
Potential Energy	-3491.13045632	Eh
Kinetic Energy	1743.06166919	Eh
Virial Ratio	2.00287260
Dispersion correction	-0.021481628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.75067	67.68825	-1.06242
y	16.47767	-16.91088	-0.43320
z	-5.97557	6.71592	0.74035
μ [Debye]			3.47076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06878713	Eh
Final Single Point Energy	-1748.09026875
Nuclear Repulsion	1957.406015	Eh
Dispersion correction	-0.021481628	Eh

Report data

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