piperalin_CONF18_water

Title:	piperalin_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435061
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_CONF18_water
Cl	3.547291	0.441872	2.152746
Cl	4.547758	0.382080	-0.822744
O	-1.488977	-2.323203	-0.368561
O	-1.223782	-1.771908	1.779741
N	-2.592855	0.472575	-0.798773
C	-2.706509	1.324492	0.387954
C	-1.385764	2.067048	0.596595
C	-2.286495	1.230053	-2.001937
C	-0.985162	2.880955	-0.626973
C	-0.977489	1.992064	-1.862609
C	-3.713822	-0.430677	-1.001965
C	-3.896510	2.290151	0.385818
C	-3.818662	-1.546507	0.032732
C	-2.861454	-2.707307	-0.171147
C	-0.811854	-1.825106	0.642367
C	0.537097	-1.340511	0.247976
C	1.338354	-0.781759	1.237168
C	0.993221	-1.380429	-1.066259
C	2.575995	-0.255585	0.915619
C	2.231278	-0.854266	-1.387738
C	3.022616	-0.285046	-0.402146
H	-2.837534	0.665550	1.250235
H	-0.602066	1.335813	0.815608
H	-1.469026	2.708588	1.477170
H	-3.091500	1.931142	-2.277188
H	-2.205634	0.526008	-2.833901
H	-0.001944	3.332049	-0.474811
H	-1.684277	3.709778	-0.773602
H	-0.808030	2.582597	-2.765690
H	-0.151393	1.277243	-1.794927
H	-4.675922	0.101868	-1.041163
H	-3.597856	-0.886875	-1.989923
H	-3.923366	2.841622	1.327088
H	-3.851531	3.024356	-0.419580
H	-4.849251	1.766210	0.298208
H	-3.754447	-1.154046	1.048130
H	-4.817163	-1.985135	-0.043904
H	-3.110798	-3.236284	-1.089727
H	-2.931630	-3.420175	0.653064
H	0.996489	-0.743188	2.262385
H	0.392698	-1.805632	-1.857447
H	2.580801	-0.879245	-2.410420

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	1.720565
Cl2	C21	1.716979
O3	C14	1.438819
O3	C15	1.314752
O4	C15	1.210840
N5	C8	1.454384
N5	C6	1.465265
N5	C11	1.453863
C6	H22	1.093115
C6	C12	1.532516
C6	C7	1.529473
C7	H24	1.092666
C7	C9	1.523169
C7	H23	1.094008
C8	H26	1.092878
C8	H25	1.102416
C8	C10	1.521042
C9	H27	1.092409
C9	C10	1.522164
C9	H28	1.094171
C10	H30	1.094525
C10	H29	1.092246
C11	H32	1.094361
C11	H31	1.100353
C11	C13	1.525341
C12	H35	1.090828
C12	H33	1.091252
C12	H34	1.090755
C13	C14	1.518312
C13	H36	1.090496
C13	H37	1.093285
C14	H39	1.091984
C14	H38	1.088934
C15	C16	1.486622
C16	C17	1.390222
C16	C18	1.391710
C17	C19	1.382754
C17	H40	1.081402
C18	C20	1.383106
C18	H41	1.080465
C19	C21	1.391705
C20	C21	1.386225
C20	H42	1.081050

Solvation input


CPCM Dielectric	-0.02025567Eh
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	-1748.07224649	Eh
Nuclear Repulsion	2071.87877355	Eh
Electronic Energy	-3819.95102005	Eh
One Electron Energy	-6516.67535760	Eh
Two Electron Energy	2696.72433755	Eh
Potential Energy	-3491.08532541	Eh
Kinetic Energy	1743.01307892	Eh
Virial Ratio	2.00290254
Dispersion correction	-0.025171368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.05607	51.63770	-1.41836
y	10.49565	-10.80432	-0.30867
z	-11.69323	10.01540	-1.67783
μ [Debye]			5.63922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07224649	Eh
Final Single Point Energy	-1748.09741786
CPCM Dielectric	-0.02025567	Eh
Nuclear Repulsion	2071.87877355	Eh
Dispersion correction	-0.025171368	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License