oxadiargyl_CONF11_water

Title:	oxadiargyl_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362998
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
oxadiargyl_CONF11_water
Cl	0.427274	-3.008423	-0.681247
Cl	-4.630150	-1.218200	-0.647648
O	3.017253	-0.253069	1.331646
O	1.516392	-1.702504	2.232516
O	-3.503066	1.209330	0.338065
N	1.078344	-0.304422	0.426171
N	1.791433	0.655438	-0.243231
C	4.122097	1.501168	0.014261
C	2.936735	0.651121	0.320161
C	4.376080	2.433685	1.205384
C	3.840204	2.325707	-1.238533
C	5.343405	0.604724	-0.216001
C	-0.281477	-0.537728	0.162541
C	1.805724	-0.865963	1.418663
C	-1.194281	0.480434	0.401368
C	-0.706562	-1.761197	-0.331836
C	-2.543429	0.290555	0.143270
C	-2.055306	-1.973691	-0.571683
C	-2.957902	-0.955862	-0.338482
C	-3.138462	2.509617	0.773855
C	-2.436713	3.263446	-0.258889
C	-1.874034	3.891591	-1.114205
H	4.597612	1.881755	2.119344
H	5.233820	3.071047	0.987493
H	3.516813	3.078601	1.394539
H	4.707981	2.948214	-1.457557
H	2.982448	2.985984	-1.109783
H	3.657945	1.692610	-2.107238
H	5.181774	-0.088822	-1.042342
H	5.604222	0.026710	0.670893
H	6.202611	1.228203	-0.465326
H	-0.819483	1.414266	0.797235
H	-2.400084	-2.925184	-0.951700
H	-4.077275	3.004841	1.020885
H	-2.544676	2.470763	1.691976
H	-1.371550	4.443359	-1.877347

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	C16	1.721408
Cl2	C19	1.720703
O3	C9	1.359097
O3	C14	1.360520
O4	C14	1.202444
O5	C20	1.419012
O5	C17	1.342757
N6	C13	1.404651
N6	C14	1.352572
N6	N7	1.370374
N7	C9	1.276380
C8	C11	1.526048
C8	C10	1.533907
C8	C9	1.490382
C8	C12	1.532392
C10	H24	1.090607
C10	H23	1.090425
C10	H25	1.090888
C11	H26	1.090194
C11	H27	1.090086
C11	H28	1.090265
C12	H31	1.090470
C12	H29	1.090857
C12	H30	1.090278
C13	C15	1.388129
C13	C16	1.386356
C15	H32	1.081308
C15	C17	1.386675
C16	C18	1.386287
C17	C19	1.399081
C18	C19	1.380231
C18	H33	1.081029
C20	H35	1.094092
C20	H34	1.089789
C20	C21	1.458516
C21	C22	1.201141
C22	H36	1.067391

Solvation input


CPCM Dielectric	-0.03561888Eh
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	-1835.63819479	Eh
Nuclear Repulsion	2072.82595666	Eh
Electronic Energy	-3908.46415145	Eh
One Electron Energy	-6637.64483740	Eh
Two Electron Energy	2729.18068595	Eh
Potential Energy	-3666.13760699	Eh
Kinetic Energy	1830.49941220	Eh
Virial Ratio	2.00280731
Dispersion correction	-0.017703893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.22081	-33.36469	0.85612
y	28.99800	-26.32207	2.67593
z	0.85665	-1.41342	-0.55677
μ [Debye]			7.28017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.63819479	Eh
Final Single Point Energy	-1835.65589868
CPCM Dielectric	-0.03561888	Eh
Nuclear Repulsion	2072.82595666	Eh
Dispersion correction	-0.017703893	Eh

Report data

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