etobenzanid_CONF83_octanol

Title:	etobenzanid_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379473
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_CONF83_octanol
Cl	-2.717177	-1.821601	0.632842
Cl	-5.754102	-1.372257	1.052740
O	4.864283	-0.973875	-1.243603
O	6.435417	-0.799539	0.456138
O	-0.391773	2.561151	-0.877922
N	-1.232437	0.514972	-0.329624
C	1.100526	0.728767	-0.852410
C	3.679155	-0.347786	-1.099284
C	-2.585854	0.774536	-0.155383
C	2.230641	1.523536	-0.682370
C	1.284464	-0.615156	-1.182262
C	-0.233038	1.366799	-0.700985
C	3.507123	1.001870	-0.793602
C	2.552705	-1.145205	-1.306686
C	-3.404862	-0.271705	0.301829
C	-3.184471	2.008206	-0.416172
C	6.091933	-0.405744	-0.818914
C	-4.766959	-0.077110	0.490738
C	-4.543645	2.181644	-0.221963
C	-5.348243	1.152304	0.231789
C	5.763736	-0.133934	1.518882
C	6.415925	-0.518441	2.824844
H	2.121945	2.572811	-0.441932
H	0.444540	-1.271154	-1.376462
H	4.345101	1.665526	-0.635759
H	2.679503	-2.187460	-1.570294
H	-0.941968	-0.421424	-0.093166
H	-2.594055	2.836238	-0.768763
H	6.841112	-0.820171	-1.492143
H	6.085968	0.684268	-0.927991
H	-4.983587	3.147440	-0.430676
H	-6.408636	1.298124	0.382243
H	5.816389	0.952072	1.373003
H	4.704219	-0.410623	1.543714
H	7.461642	-0.211209	2.860444
H	6.364154	-1.594428	2.995100
H	5.894384	-0.027857	3.647055

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	1.727616
Cl2	C18	1.722702
O3	C8	1.348089
O3	C17	1.417836
O4	C17	1.377974
O4	C21	1.422537
O5	C12	1.217777
N6	C9	1.389054
N6	H27	1.008525
N6	C12	1.364667
C7	C11	1.395982
C7	C12	1.486071
C7	C10	1.392024
C8	C13	1.394492
C8	C14	1.395630
C9	C16	1.395813
C9	C15	1.405147
C10	H23	1.081944
C10	C13	1.383443
C11	H24	1.083291
C11	C14	1.380170
C13	H25	1.080537
C14	H26	1.082526
C15	C18	1.388835
C16	C19	1.383890
C16	H28	1.076359
C17	H29	1.089154
C17	H30	1.095472
C18	C20	1.384343
C19	C20	1.383044
C19	H31	1.081606
C20	H32	1.080895
C21	H33	1.097024
C21	C22	1.509547
C21	H34	1.095331
C22	H36	1.090603
C22	H37	1.090279
C22	H35	1.090497

Solvation input


CPCM Dielectric	-0.02684817Eh
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	-1819.68863534	Eh
Nuclear Repulsion	1926.45221920	Eh
Electronic Energy	-3746.14085454	Eh
One Electron Energy	-6323.55198338	Eh
Two Electron Energy	2577.41112885	Eh
Potential Energy	-3634.20948027	Eh
Kinetic Energy	1814.52084493	Eh
Virial Ratio	2.00284802
Dispersion correction	-0.016042253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.08864	-46.25428	0.83436
y	10.14296	-9.93776	0.20521
z	2.48840	-2.22108	0.26733
μ [Debye]			2.28724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68863534	Eh
Final Single Point Energy	-1819.70467759
CPCM Dielectric	-0.02684817	Eh
Nuclear Repulsion	1926.4522192	Eh
Dispersion correction	-0.016042253	Eh

Report data

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