etobenzanid_CONF20_water

Title:	etobenzanid_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379454
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_CONF20_water
Cl	-3.055349	-1.584459	-1.202563
Cl	-6.058874	-0.845815	-1.250423
O	4.814705	-1.504910	0.287830
O	6.375416	0.234208	0.316427
O	-0.369005	1.898205	1.534268
N	-1.322138	0.306905	0.223804
C	1.051144	0.209886	0.696628
C	3.625213	-0.893083	0.464848
C	-2.659553	0.691059	0.230852
C	1.263332	-0.980495	-0.004419
C	2.157013	0.818627	1.286495
C	-0.265386	0.882930	0.863198
C	2.525857	-1.523252	-0.119931
C	3.430459	0.288923	1.176972
C	-3.587665	-0.139698	-0.420591
C	-3.140429	1.851281	0.840020
C	5.982398	-0.964319	0.881101
C	-4.938071	0.184388	-0.444405
C	-4.490825	2.154138	0.808936
C	-5.403105	1.331618	0.174690
C	6.904287	0.134283	-1.002991
C	7.422286	1.490194	-1.416905
H	0.457055	-1.527268	-0.474983
H	2.035068	1.738584	1.840984
H	2.666471	-2.447285	-0.665537
H	4.246280	0.818239	1.646749
H	-1.124350	-0.523559	-0.312042
H	-2.467261	2.524894	1.339461
H	5.824186	-0.789176	1.948186
H	6.736137	-1.746347	0.749699
H	-4.835518	3.057955	1.292094
H	-6.455911	1.574535	0.156591
H	7.711166	-0.607816	-1.022530
H	6.134589	-0.201589	-1.704616
H	8.229766	1.828979	-0.767461
H	6.630423	2.239955	-1.404834
H	7.811124	1.436148	-2.433391

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	1.726897
Cl2	C18	1.722551
O3	C17	1.416939
O3	C8	1.349281
O4	C21	1.424975
O4	C17	1.381950
O5	C12	1.221415
N6	C9	1.391511
N6	H27	1.007929
N6	C12	1.362848
C7	C10	1.397676
C7	C12	1.487947
C7	C11	1.393361
C8	C13	1.395587
C8	C14	1.393624
C9	C16	1.395866
C9	C15	1.405677
C10	H23	1.081884
C10	C13	1.379093
C11	H24	1.081041
C11	C14	1.383563
C13	H25	1.082264
C14	H26	1.080014
C15	C18	1.388955
C16	C19	1.384290
C16	H28	1.075338
C17	H30	1.094055
C17	H29	1.092875
C18	C20	1.384078
C19	C20	1.382412
C19	H31	1.081268
C20	H32	1.080619
C21	C22	1.509352
C21	H34	1.094314
C21	H33	1.096424
C22	H37	1.089660
C22	H36	1.090566
C22	H35	1.090219

Solvation input


CPCM Dielectric	-0.02956703Eh
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	-1819.68284910	Eh
Nuclear Repulsion	1913.57964496	Eh
Electronic Energy	-3733.26249405	Eh
One Electron Energy	-6298.39024430	Eh
Two Electron Energy	2565.12775025	Eh
Potential Energy	-3634.18792970	Eh
Kinetic Energy	1814.50508061	Eh
Virial Ratio	2.00285354
Dispersion correction	-0.015431668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.48936	-51.97849	1.51087
y	10.12213	-10.94957	-0.82744
z	3.54264	-4.11497	-0.57234
μ [Debye]			4.61387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6828491	Eh
Final Single Point Energy	-1819.69828076
CPCM Dielectric	-0.02956703	Eh
Nuclear Repulsion	1913.57964496	Eh
Dispersion correction	-0.015431668	Eh

Report data

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