oxadiargyl_CONF6_gas

Title:	oxadiargyl_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363013
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_CONF6_gas
Cl	0.602678	-2.702705	-1.243339
Cl	-4.464400	-1.462690	-0.062331
O	3.006921	1.218731	-0.758286
O	1.078954	2.170947	-1.494163
O	-3.427972	1.135341	0.547129
N	1.195016	0.141090	-0.349244
N	2.215171	-0.590168	0.195043
C	4.676153	-0.253950	0.272513
C	3.263321	0.078694	-0.073987
C	4.709606	-1.605512	0.983117
C	5.240101	0.837286	1.192130
C	5.500739	-0.319702	-1.019861
C	-0.141773	-0.271762	-0.281841
C	1.656113	1.284864	-0.943256
C	-1.101521	0.645558	0.132577
C	-0.526673	-1.556466	-0.638881
C	-2.443578	0.302835	0.186464
C	-1.862374	-1.920323	-0.545987
C	-2.812217	-1.005333	-0.143450
C	-3.107709	2.495119	0.749152
C	-4.338249	3.229554	0.986409
C	-5.328070	3.872099	1.191219
H	4.134760	-1.591225	1.908592
H	4.307537	-2.400770	0.356005
H	5.740798	-1.858573	1.231505
H	5.234880	1.817870	0.716225
H	6.273054	0.600275	1.449811
H	4.673391	0.905605	2.121463
H	6.532961	-0.578471	-0.781058
H	5.512003	0.633579	-1.547832
H	5.116604	-1.081000	-1.699930
H	-0.772854	1.637841	0.404483
H	-2.165118	-2.922154	-0.814988
H	-2.437331	2.618016	1.608855
H	-2.596665	2.910607	-0.128204
H	-6.214760	4.432073	1.367617

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	1.718914
Cl2	C19	1.716236
O3	C9	1.354138
O3	C14	1.365016
O4	C14	1.192373
O5	C20	1.411516
O5	C17	1.338722
N6	C14	1.368824
N6	N7	1.368102
N6	C13	1.400712
N7	C9	1.272152
C8	C9	1.492249
C8	C11	1.534447
C8	C12	1.534437
C8	C10	1.527350
C10	H24	1.089662
C10	H25	1.090456
C10	H23	1.089567
C11	H26	1.089981
C11	H27	1.090672
C11	H28	1.090636
C12	H29	1.090629
C12	H31	1.090701
C12	H30	1.089782
C13	C15	1.390804
C13	C16	1.387836
C15	C17	1.386175
C15	H32	1.080084
C16	C18	1.387486
C17	C19	1.398586
C18	H33	1.080593
C18	C19	1.378929
C20	C21	1.452554
C20	H35	1.097064
C20	H34	1.097087
C21	C22	1.197730
C22	H36	1.063441

Total SCF energy

	Value	Units
Total Energy	-1835.62467901	Eh
Nuclear Repulsion	2043.45484660	Eh
Electronic Energy	-3879.07952561	Eh
One Electron Energy	-6578.45365475	Eh
Two Electron Energy	2699.37412914	Eh
Potential Energy	-3666.20381343	Eh
Kinetic Energy	1830.57913442	Eh
Virial Ratio	2.00275626
Dispersion correction	-0.017282562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.62433	-35.55845	1.06588
y	10.66497	-10.59634	0.06863
z	8.91899	-8.12758	0.79141
μ [Debye]			3.37891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.62467901	Eh
Final Single Point Energy	-1835.64196157
Nuclear Repulsion	2043.4548466	Eh
Dispersion correction	-0.017282562	Eh

Report data

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