etobenzanid_CONF87_water

Title:	etobenzanid_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379427
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_CONF87_water
Cl	-3.168171	-1.914580	-0.059800
Cl	-6.178485	-1.191585	-0.049198
O	4.683051	-1.588062	-0.284251
O	6.389740	-0.099449	-0.201127
O	-0.243750	2.348877	0.361144
N	-1.335818	0.374861	0.029827
C	1.063139	0.407393	0.026318
C	3.539311	-0.874725	-0.151089
C	-2.673187	0.755605	0.040022
C	2.185414	0.927839	0.664426
C	1.206819	-0.759453	-0.726482
C	-0.219288	1.146939	0.148596
C	3.416649	0.300097	0.587522
C	2.429697	-1.392458	-0.817309
C	-3.647353	-0.255316	-0.002529
C	-3.107271	2.081396	0.077699
C	5.827909	-1.210976	0.427673
C	-4.999198	0.062144	-0.000773
C	-4.459174	2.377399	0.077770
C	-5.417389	1.381035	0.040570
C	7.562511	0.352847	0.455680
C	8.023345	1.639296	-0.184824
H	2.103609	1.838444	1.242765
H	0.373905	-1.183324	-1.273776
H	4.256849	0.743511	1.102791
H	2.532977	-2.293762	-1.407528
H	-1.173272	-0.619213	-0.027624
H	-2.393795	2.886281	0.106626
H	5.591836	-1.000368	1.480428
H	6.497136	-2.076714	0.387259
H	-4.770097	3.412542	0.108520
H	-6.471377	1.619980	0.042603
H	7.361634	0.514511	1.521990
H	8.348998	-0.409303	0.390292
H	7.277194	2.427428	-0.078751
H	8.237700	1.506167	-1.245791
H	8.938546	1.978492	0.299494

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	1.728020
Cl2	C18	1.721888
O3	C8	1.354519
O3	C17	1.399903
O4	C17	1.395183
O4	C21	1.418224
O5	C12	1.220832
N6	C9	1.390549
N6	H27	1.008913
N6	C12	1.362663
C7	C11	1.396023
C7	C12	1.485429
C7	C10	1.391958
C8	C13	1.393126
C8	C14	1.393965
C9	C16	1.395554
C9	C15	1.404554
C10	H23	1.081836
C10	C13	1.384165
C11	H24	1.083025
C11	C14	1.379991
C13	H25	1.080766
C14	H26	1.082300
C15	C18	1.388621
C16	H28	1.075976
C16	C19	1.383929
C17	H30	1.094989
C17	H29	1.099263
C18	C20	1.384221
C19	C20	1.382860
C19	H31	1.081268
C20	H32	1.080736
C21	H33	1.097043
C21	C22	1.509160
C21	H34	1.097137
C22	H36	1.090561
C22	H35	1.090479
C22	H37	1.089592

Solvation input


CPCM Dielectric	-0.03324861Eh
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	-1819.68091226	Eh
Nuclear Repulsion	1906.26354689	Eh
Electronic Energy	-3725.94445914	Eh
One Electron Energy	-6283.73945510	Eh
Two Electron Energy	2557.79499596	Eh
Potential Energy	-3634.18737611	Eh
Kinetic Energy	1814.50646386	Eh
Virial Ratio	2.00285171
Dispersion correction	-0.015220226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.55004	-55.03135	1.51869
y	12.99924	-13.68485	-0.68561
z	2.45521	-1.68483	0.77037
μ [Debye]			4.66609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68091226	Eh
Final Single Point Energy	-1819.69613248
CPCM Dielectric	-0.03324861	Eh
Nuclear Repulsion	1906.26354689	Eh
Dispersion correction	-0.015220226	Eh

Report data

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