piperalin_CONF124_gas

Title:	piperalin_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435254
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_CONF124_gas
Cl	5.090133	-2.113374	-1.501753
Cl	6.067961	-1.504194	1.425560
O	-0.531848	-1.020577	1.060340
O	-0.128833	-1.451778	-1.100428
N	-4.192933	1.986053	-0.203129
C	-5.512202	2.389982	0.268898
C	-5.689392	3.889891	0.030467
C	-3.963584	2.269761	-1.606427
C	-5.463284	4.269666	-1.427698
C	-4.106968	3.756913	-1.891910
C	-3.813104	0.645727	0.182986
C	-6.678260	1.573991	-0.300977
C	-2.302807	0.502923	0.349197
C	-1.935451	-0.891538	0.820096
C	0.258026	-1.278238	0.024250
C	1.691915	-1.329393	0.417695
C	2.618341	-1.647663	-0.566995
C	2.128697	-1.066648	1.712418
C	3.967576	-1.708617	-0.267475
C	3.476892	-1.121859	2.011921
C	4.401447	-1.442228	1.028566
H	-5.509908	2.233859	1.353622
H	-4.966764	4.423819	0.653638
H	-6.684171	4.197825	0.361785
H	-4.640128	1.699521	-2.266957
H	-2.952717	1.952332	-1.869081
H	-5.525218	5.353358	-1.547382
H	-6.253169	3.848507	-2.056952
H	-3.966354	3.938639	-2.959745
H	-3.312679	4.294561	-1.366797
H	-4.288748	0.424120	1.143883
H	-4.180736	-0.119733	-0.521560
H	-7.618611	1.890577	0.152316
H	-6.784308	1.684202	-1.380283
H	-6.561772	0.509605	-0.091861
H	-1.796028	0.709909	-0.595157
H	-1.959158	1.245457	1.072223
H	-2.266720	-1.647557	0.104954
H	-2.402023	-1.108716	1.781924
H	2.283808	-1.850309	-1.575029
H	1.425017	-0.815269	2.492227
H	3.822346	-0.915897	3.015201

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	1.716801
Cl2	C21	1.714267
O3	C14	1.429850
O3	C15	1.328071
O4	C15	1.201947
N5	C8	1.449944
N5	C11	1.445624
N5	C6	1.458231
C6	C7	1.529043
C6	H22	1.095904
C6	C12	1.533066
C7	H24	1.092786
C7	H23	1.093441
C7	C9	1.523679
C8	H26	1.091605
C8	C10	1.521079
C8	H25	1.104167
C9	C10	1.522498
C9	H27	1.092039
C9	H28	1.094191
C10	H30	1.093483
C10	H29	1.092277
C11	H31	1.094838
C11	H32	1.103389
C11	C13	1.526111
C12	H35	1.090970
C12	H34	1.090089
C12	H33	1.090853
C13	H37	1.091887
C13	H36	1.091546
C13	C14	1.516977
C14	H39	1.090857
C14	H38	1.092123
C15	C16	1.487768
C16	C17	1.388948
C16	C18	1.391446
C17	C19	1.383424
C17	H40	1.081254
C18	C20	1.382165
C18	H41	1.080027
C19	C21	1.392454
C20	H42	1.080893
C20	C21	1.387237

Total SCF energy

	Value	Units
Total Energy	-1748.06869017	Eh
Nuclear Repulsion	1837.84448101	Eh
Electronic Energy	-3585.91317118	Eh
One Electron Energy	-6047.55575374	Eh
Two Electron Energy	2461.64258256	Eh
Potential Energy	-3491.11871703	Eh
Kinetic Energy	1743.05002686	Eh
Virial Ratio	2.00287924
Dispersion correction	-0.018562746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.57732	83.47922	-1.09811
y	34.90353	-34.51389	0.38964
z	-3.69906	4.54509	0.84603
μ [Debye]			3.66003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06869017	Eh
Final Single Point Energy	-1748.08725292
Nuclear Repulsion	1837.84448101	Eh
Dispersion correction	-0.018562746	Eh

Report data

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