oxadiargyl_CONF11_octanol

Title:	oxadiargyl_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363008
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_octanol
Cl	0.394441	-3.035032	-0.713632
Cl	-4.645675	-1.189947	-0.622256
O	3.017946	-0.275932	1.303972
O	1.523867	-1.736970	2.193599
O	-3.480397	1.222495	0.343700
N	1.084021	-0.337378	0.388692
N	1.794263	0.632353	-0.268381
C	4.110588	1.502055	0.008639
C	2.934597	0.631871	0.300383
C	4.298354	2.473687	1.182038
C	3.847451	2.283884	-1.275839
C	5.363137	0.633996	-0.151733
C	-0.279045	-0.555939	0.133026
C	1.810702	-0.897718	1.386505
C	-1.178180	0.473567	0.377618
C	-0.722667	-1.775532	-0.353991
C	-2.532716	0.297254	0.138200
C	-2.076602	-1.972906	-0.579352
C	-2.966045	-0.946014	-0.336230
C	-3.106616	2.510117	0.802814
C	-2.405099	3.280839	-0.217581
C	-1.822405	3.913944	-1.054785
H	4.487353	1.952436	2.121447
H	5.154688	3.120164	0.985277
H	3.421565	3.109145	1.315344
H	4.700933	2.929551	-1.484866
H	2.964434	2.918433	-1.196004
H	3.713661	1.622461	-2.132392
H	5.251707	-0.092723	-0.958081
H	5.610274	0.093237	0.762293
H	6.213952	1.271941	-0.393978
H	-0.786364	1.404891	0.763463
H	-2.436006	-2.921549	-0.953493
H	-4.041546	3.005428	1.066071
H	-2.508037	2.448616	1.717225
H	-1.304968	4.472904	-1.802520

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	1.721515
Cl2	C19	1.721183
O3	C9	1.355819
O3	C14	1.360466
O4	C14	1.199174
O5	C20	1.417204
O5	C17	1.340299
N6	C13	1.403953
N6	C14	1.355609
N6	N7	1.369878
N7	C9	1.274305
C8	C11	1.526559
C8	C10	1.534989
C8	C9	1.491740
C8	C12	1.532359
C10	H24	1.090851
C10	H23	1.090831
C10	H25	1.091025
C11	H26	1.090417
C11	H27	1.090296
C11	H28	1.090442
C12	H31	1.090662
C12	H29	1.091208
C12	H30	1.090385
C13	C15	1.388579
C13	C16	1.386143
C15	H32	1.081555
C15	C17	1.386786
C16	C18	1.386681
C17	C19	1.399490
C18	H33	1.081238
C18	C19	1.380118
C20	H35	1.094635
C20	H34	1.090290
C20	C21	1.458542
C21	C22	1.200527
C22	H36	1.067373

Solvation input


CPCM Dielectric	-0.02977686Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1835.64546854	Eh
Nuclear Repulsion	2073.21701381	Eh
Electronic Energy	-3908.86248235	Eh
One Electron Energy	-6638.39018486	Eh
Two Electron Energy	2729.52770251	Eh
Potential Energy	-3666.16537523	Eh
Kinetic Energy	1830.51990669	Eh
Virial Ratio	2.00280006
Dispersion correction	-0.017720715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.27790	-33.45132	0.82658
y	29.13369	-26.56239	2.57130
z	1.05905	-1.53227	-0.47323
μ [Debye]			6.96970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.64546854	Eh
Final Single Point Energy	-1835.66318926
CPCM Dielectric	-0.02977686	Eh
Nuclear Repulsion	2073.21701381	Eh
Dispersion correction	-0.017720715	Eh

Report data

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