etobenzanid_CONF48_water

Title:	etobenzanid_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379441
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_CONF48_water
Cl	-2.770375	-1.907514	-0.318374
Cl	-5.859697	-1.740894	-0.352623
O	4.978066	0.107903	-0.121349
O	6.785651	-1.121238	-0.727859
O	-0.680749	2.783657	0.449274
N	-1.384774	0.650463	0.068135
C	0.971457	1.133048	0.108329
C	3.664462	0.383728	-0.078602
C	-2.769399	0.783798	0.057798
C	1.351690	0.012167	-0.624328
C	1.969226	1.880994	0.739801
C	-0.430055	1.610346	0.221036
C	2.682132	-0.365311	-0.724693
C	3.292860	1.510057	0.660550
C	-3.542435	-0.375910	-0.118751
C	-3.439487	1.998583	0.210307
C	5.415454	-1.065250	-0.801195
C	-4.929645	-0.308235	-0.135747
C	-4.822621	2.044885	0.189656
C	-5.582476	0.902151	0.019509
C	7.342650	-1.677473	0.461389
C	7.492868	-0.686721	1.597398
H	0.627344	-0.583068	-1.166552
H	1.707513	2.758524	1.315388
H	2.927438	-1.234152	-1.319242
H	4.052503	2.090659	1.167903
H	-1.043173	-0.294897	-0.017729
H	-2.887926	2.911624	0.348911
H	4.939195	-1.948339	-0.352886
H	5.143294	-0.999121	-1.858803
H	-5.317195	2.998610	0.312135
H	-6.662140	0.946273	0.006818
H	6.748763	-2.540856	0.781340
H	8.325223	-2.051771	0.171132
H	8.089987	-1.142410	2.388308
H	6.537795	-0.398951	2.034601
H	8.012461	0.214810	1.271338

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	1.726771
Cl2	C18	1.721785
O3	C8	1.342930
O3	C17	1.424706
O4	C17	1.373300
O4	C21	1.426168
O5	C12	1.221310
N6	H27	1.008846
N6	C9	1.391068
N6	C12	1.362440
C7	C12	1.484841
C7	C10	1.392026
C7	C11	1.397756
C8	C14	1.397516
C8	C13	1.394082
C9	C15	1.404876
C9	C16	1.395700
C10	H23	1.083046
C10	C13	1.386592
C11	H24	1.081597
C11	C14	1.376910
C13	H25	1.080994
C14	H26	1.082388
C15	C18	1.388964
C16	C19	1.384063
C16	H28	1.075674
C17	H29	1.098931
C17	H30	1.094065
C18	C20	1.383953
C19	C20	1.382813
C19	H31	1.081294
C20	H32	1.080640
C21	C22	1.514817
C21	H33	1.095674
C21	H34	1.090779
C22	H36	1.089092
C22	H37	1.090436
C22	H35	1.090753

Solvation input


CPCM Dielectric	-0.03345693Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68014354	Eh
Nuclear Repulsion	1906.44357667	Eh
Electronic Energy	-3726.12372021	Eh
One Electron Energy	-6283.66220689	Eh
Two Electron Energy	2557.53848668	Eh
Potential Energy	-3634.19281848	Eh
Kinetic Energy	1814.51267494	Eh
Virial Ratio	2.00284785
Dispersion correction	-0.015482433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.47474	-49.78241	0.69233
y	5.53216	-7.23114	-1.69899
z	5.75431	-5.66354	0.09076
μ [Debye]			4.66897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68014354	Eh
Final Single Point Energy	-1819.69562597
CPCM Dielectric	-0.03345693	Eh
Nuclear Repulsion	1906.44357667	Eh
Dispersion correction	-0.015482433	Eh

Report data

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