etobenzanid_CONF100_octanol

Title:	etobenzanid_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379512
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF100_octanol
Cl	-2.521723	-1.858969	0.431067
Cl	-5.582087	-1.713228	0.890065
O	5.038765	0.102656	-1.231310
O	5.804448	-0.715776	0.733822
O	-0.661798	2.766692	-1.018959
N	-1.255567	0.673605	-0.341278
C	1.051411	1.153911	-0.819837
C	3.736156	0.398371	-1.034375
C	-2.623281	0.798258	-0.130611
C	1.917005	1.832881	-1.679393
C	1.563466	0.108220	-0.056662
C	-0.356861	1.622670	-0.735345
C	3.237336	1.455731	-1.796062
C	2.894097	-0.268022	-0.148049
C	-3.343464	-0.351375	0.236912
C	-3.326443	1.997558	-0.257745
C	5.604117	-1.011706	-0.609278
C	-4.714095	-0.291503	0.451650
C	-4.691669	2.037006	-0.034149
C	-5.400683	0.902770	0.316321
C	6.428516	-1.775156	1.437552
C	6.486501	-1.422676	2.904443
H	1.551498	2.656877	-2.277827
H	0.945647	-0.418039	0.660888
H	3.895070	1.976541	-2.480542
H	3.249184	-1.064734	0.489976
H	-0.893448	-0.264247	-0.262077
H	-2.811701	2.901514	-0.534092
H	4.969883	-1.902090	-0.736006
H	6.552416	-1.187109	-1.129692
H	-5.214008	2.978165	-0.140300
H	-6.467916	0.940238	0.483283
H	5.870187	-2.709973	1.296196
H	7.440072	-1.945710	1.045824
H	5.487236	-1.310999	3.327977
H	7.038338	-0.496327	3.071938
H	6.995414	-2.216776	3.451367

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	C15	1.727945
Cl2	C18	1.722475
O3	C17	1.395833
O3	C8	1.350193
O4	C17	1.389829
O4	C21	1.416680
O5	C12	1.217460
N6	H27	1.008449
N6	C9	1.389446
N6	C12	1.365169
C7	C11	1.392159
C7	C12	1.486642
C7	C10	1.396098
C8	C14	1.392378
C8	C13	1.395349
C9	C15	1.405487
C9	C16	1.396037
C10	C13	1.378088
C10	H23	1.081983
C11	C14	1.385817
C11	H24	1.083294
C13	H25	1.082760
C14	H26	1.080700
C15	C18	1.388642
C16	H28	1.076319
C16	C19	1.383977
C17	H30	1.095841
C17	H29	1.100498
C18	C20	1.384198
C19	H31	1.081613
C19	C20	1.382759
C20	H32	1.080864
C21	H33	1.097996
C21	C22	1.509759
C21	H34	1.098082
C22	H37	1.090281
C22	H35	1.091047
C22	H36	1.091193

Solvation input


CPCM Dielectric	-0.02685630Eh
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	-1819.68999977	Eh
Nuclear Repulsion	1917.56446792	Eh
Electronic Energy	-3737.25446769	Eh
One Electron Energy	-6306.11249800	Eh
Two Electron Energy	2568.85803031	Eh
Potential Energy	-3634.21104294	Eh
Kinetic Energy	1814.52104317	Eh
Virial Ratio	2.00284866
Dispersion correction	-0.015221138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.29018	-46.06401	1.22618
y	2.84501	-4.67268	-1.82767
z	4.06054	-3.70398	0.35656
μ [Debye]			5.66714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68999977	Eh
Final Single Point Energy	-1819.70522091
CPCM Dielectric	-0.0268563	Eh
Nuclear Repulsion	1917.56446792	Eh
Dispersion correction	-0.015221138	Eh

Report data

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