oxadiargyl_CONF2_water

Title:	oxadiargyl_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362995
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_CONF2_water
Cl	0.423523	-2.678496	1.149566
Cl	-4.605526	-1.583361	-0.342655
O	2.710986	1.245142	0.861450
O	0.710431	1.950712	1.673003
O	-3.584709	1.015971	-0.977502
N	0.987515	0.141335	0.234709
N	2.066130	-0.461214	-0.357507
C	4.510889	0.031023	-0.280990
C	3.068106	0.221304	0.039752
C	4.686144	-1.261197	-1.073144
C	5.305498	-0.049669	1.027360
C	4.994307	1.224462	-1.113944
C	-0.330586	-0.309985	0.069601
C	1.361036	1.195686	0.997922
C	-1.269894	0.576060	-0.436384
C	-0.709570	-1.590578	0.447263
C	-2.602775	0.208170	-0.544842
C	-2.027112	-1.988957	0.291222
C	-2.962335	-1.093867	-0.190200
C	-3.316610	2.404002	-1.121359
C	-2.930524	3.028851	0.138690
C	-2.577182	3.516699	1.177550
H	5.743049	-1.396766	-1.303206
H	4.354050	-2.131481	-0.506833
H	4.142239	-1.239303	-2.017549
H	4.956770	-0.868568	1.658168
H	5.248140	0.874445	1.602301
H	6.356164	-0.229026	0.797164
H	6.049164	1.090992	-1.355312
H	4.894220	2.168013	-0.576976
H	4.441527	1.302989	-2.050694
H	-0.931186	1.554980	-0.745767
H	-2.330884	-2.987454	0.573371
H	-2.549099	2.580656	-1.880990
H	-4.242485	2.840993	-1.494036
H	-2.275297	3.956109	2.102239

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	1.720667
Cl2	C19	1.721314
O3	C9	1.360502
O3	C14	1.357732
O4	C14	1.203780
O5	C20	1.420986
O5	C17	1.343105
N6	C14	1.354130
N6	N7	1.370108
N6	C13	1.402976
N7	C9	1.275775
C8	C9	1.490203
C8	C12	1.533559
C8	C11	1.532871
C8	C10	1.525796
C10	H23	1.090117
C10	H25	1.090052
C10	H24	1.090132
C11	H28	1.090439
C11	H26	1.090929
C11	H27	1.089878
C12	H29	1.090319
C12	H30	1.090248
C12	H31	1.090520
C13	C16	1.387867
C13	C15	1.386866
C15	C17	1.386967
C15	H32	1.081076
C16	C18	1.385269
C17	C19	1.396551
C18	H33	1.081148
C18	C19	1.381157
C20	C21	1.458500
C20	H34	1.094221
C20	H35	1.089538
C21	C22	1.200865
C22	H36	1.067364

Solvation input


CPCM Dielectric	-0.03431055Eh
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	-1835.63724814	Eh
Nuclear Repulsion	2080.00793395	Eh
Electronic Energy	-3915.64518209	Eh
One Electron Energy	-6652.30466325	Eh
Two Electron Energy	2736.65948116	Eh
Potential Energy	-3666.15006434	Eh
Kinetic Energy	1830.51281619	Eh
Virial Ratio	2.00279945
Dispersion correction	-0.018286847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.74570	-36.23864	1.50706
y	13.05449	-12.79893	0.25556
z	-7.15960	5.74354	-1.41607
μ [Debye]			5.29633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.63724814	Eh
Final Single Point Energy	-1835.65553499
CPCM Dielectric	-0.03431055	Eh
Nuclear Repulsion	2080.00793395	Eh
Dispersion correction	-0.018286847	Eh

Report data

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