piperalin_CONF6_water

Title:	piperalin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465743
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF6_water
Cl	3.528855	0.348358	2.354856
Cl	4.405223	0.292408	-0.660594
O	-1.987840	1.852310	-0.136172
O	-1.445727	2.190306	2.010683
N	-2.564205	-0.994244	-0.735808
C	-2.047197	-2.132403	0.115202
C	-0.632860	-2.480908	-0.329384
C	-2.532084	-1.357063	-2.189986
C	-0.555804	-2.843683	-1.803044
C	-1.134755	-1.718214	-2.642159
C	-3.938167	-0.510229	-0.353129
C	-2.091657	-1.808333	1.594760
C	-3.983780	0.653788	0.624973
C	-3.401901	1.960129	0.119999
C	-1.134625	1.912320	0.878273
C	0.243769	1.555838	0.460435
C	1.151165	1.207331	1.453746
C	0.629772	1.512759	-0.876503
C	2.430099	0.806363	1.113744
C	1.915227	1.131831	-1.213900
C	2.816713	0.772670	-0.223186
H	-2.721668	-2.965097	-0.100888
H	-0.294176	-3.312477	0.290130
H	0.029898	-1.635090	-0.110208
H	-2.909999	-0.496489	-2.739242
H	-3.229973	-2.184968	-2.321519
H	-1.115377	-3.765642	-1.984396
H	0.478930	-3.037063	-2.088506
H	-0.493309	-0.833854	-2.579579
H	-1.189775	-1.994439	-3.696000
H	-4.433116	-0.216483	-1.277414
H	-4.480075	-1.367522	0.043281
H	-1.512292	-0.915435	1.835011
H	-3.103956	-1.689934	1.975566
H	-1.644980	-2.643514	2.133449
H	-5.045587	0.839303	0.803297
H	-3.561551	0.393652	1.594306
H	-3.600593	2.766809	0.825200
H	-3.833421	2.234178	-0.841321
H	0.860335	1.230037	2.495145
H	-0.054686	1.782335	-1.667919
H	2.218048	1.110277	-2.251536
H	-1.909599	-0.215968	-0.627146

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.719707
Cl2	C21	1.716200
O3	C14	1.441117
O3	C15	1.326905
O4	C15	1.206819
N5	C11	1.506149
N5	C6	1.512257
N5	C8	1.499101
N5	H43	1.022756
C6	C12	1.515285
C6	H22	1.093154
C6	C7	1.522978
C7	C9	1.519611
C7	H24	1.096674
C7	H23	1.090876
C8	H26	1.090769
C8	H25	1.088618
C8	C10	1.512422
C9	H27	1.093626
C9	H28	1.090669
C9	C10	1.518545
C10	H30	1.090829
C10	H29	1.094286
C11	H31	1.088836
C11	C13	1.521085
C11	H32	1.088924
C12	H35	1.089602
C12	H34	1.088017
C12	H33	1.091170
C13	C14	1.516611
C13	H36	1.092543
C13	H37	1.088832
C14	H38	1.089734
C14	H39	1.088783
C15	C16	1.483792
C16	C17	1.389781
C16	C18	1.392213
C17	C19	1.382769
C17	H40	1.081485
C18	C20	1.382511
C18	H41	1.080506
C19	C21	1.392116
C20	H42	1.081135
C20	C21	1.386790

Solvation input


CPCM Dielectric	-0.11448518Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.55121779	Eh
Nuclear Repulsion	2093.44164296	Eh
Electronic Energy	-3841.99286075	Eh
One Electron Energy	-6534.33526888	Eh
Two Electron Energy	2692.34240814	Eh
Potential Energy	-3491.92177360	Eh
Kinetic Energy	1743.37055581	Eh
Virial Ratio	2.00297164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-49.75918	43.86966	-5.88952
y	-18.86845	16.58286	-2.28558
z	-13.53919	10.54329	-2.99590
μ [Debye]			17.77182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.55121779	Eh
Dispersion correction	-0.02642459	Eh
Final Single Point Energy	-1748.57764238	Eh
CPCM Dielectric	-0.11448518	Eh
Nuclear Repulsion	2093.44164296	Eh

Report data

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