oxadiargyl_CONF3_gas

Title:	oxadiargyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363014
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_CONF3_gas
Cl	0.461873	-2.946807	-0.083161
Cl	-4.633058	-1.394134	-0.665320
O	2.792945	0.588822	1.427109
O	0.875228	0.806305	2.635951
O	-3.661966	1.199783	0.023144
N	0.978468	-0.035335	0.466073
N	1.987058	-0.248364	-0.433789
C	4.442601	0.120316	-0.327188
C	3.037071	0.133291	0.175598
C	4.451211	-0.368250	-1.774101
C	5.270572	-0.828761	0.549086
C	5.022969	1.538163	-0.246550
C	-0.352136	-0.378878	0.190249
C	1.445168	0.486613	1.639384
C	-1.322260	0.613770	0.226393
C	-0.708106	-1.688388	-0.097796
C	-2.654166	0.315344	-0.017650
C	-2.031284	-1.991872	-0.376144
C	-2.993870	-1.003172	-0.334690
C	-3.393004	2.537135	0.374665
C	-2.705503	3.277061	-0.678777
C	-2.141788	3.888285	-1.542413
H	3.875616	0.288767	-2.425688
H	5.477462	-0.393243	-2.141899
H	4.035611	-1.371259	-1.864394
H	4.878723	-1.845908	0.511153
H	5.291158	-0.510449	1.591320
H	6.300212	-0.854451	0.189974
H	5.045706	1.914528	0.775914
H	4.450029	2.239281	-0.854892
H	6.047395	1.535543	-0.620745
H	-1.002437	1.624957	0.432970
H	-2.315919	-3.008236	-0.607417
H	-4.368272	2.987938	0.560883
H	-2.826536	2.596321	1.311698
H	-1.648583	4.428228	-2.314722

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	1.718337
Cl2	C19	1.717296
O3	C9	1.354026
O3	C14	1.368214
O4	C14	1.191713
O5	C20	1.408694
O5	C17	1.341476
N6	N7	1.368352
N6	C14	1.366345
N6	C13	1.401645
N7	C9	1.272612
C8	C9	1.492808
C8	C12	1.534151
C8	C10	1.527196
C8	C11	1.534320
C10	H24	1.090455
C10	H25	1.089451
C10	H23	1.089746
C11	H28	1.090770
C11	H27	1.089953
C11	H26	1.090675
C12	H31	1.090632
C12	H30	1.090828
C12	H29	1.089771
C13	C16	1.387264
C13	C15	1.388451
C15	C17	1.386574
C15	H32	1.080491
C16	C18	1.385778
C17	C19	1.397998
C18	H33	1.080509
C18	C19	1.380514
C20	H35	1.096549
C20	H34	1.090435
C20	C21	1.459414
C21	C22	1.198848
C22	H36	1.063603

Total SCF energy

	Value	Units
Total Energy	-1835.62596224	Eh
Nuclear Repulsion	2070.35189353	Eh
Electronic Energy	-3905.97785576	Eh
One Electron Energy	-6632.46782126	Eh
Two Electron Energy	2726.48996550	Eh
Potential Energy	-3666.20476531	Eh
Kinetic Energy	1830.57880307	Eh
Virial Ratio	2.00275714
Dispersion correction	-0.017776327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.05475	-36.20612	0.84863
y	15.72395	-15.02803	0.69592
z	-4.26541	3.45342	-0.81199
μ [Debye]			3.47010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.62596224	Eh
Final Single Point Energy	-1835.64373856
Nuclear Repulsion	2070.35189353	Eh
Dispersion correction	-0.017776327	Eh

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