etobenzanid_CONF3_water

Title:	etobenzanid_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379450
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_CONF3_water
Cl	-2.776088	-1.922930	0.020661
Cl	-5.828668	-1.564172	-0.338910
O	4.953181	-0.595888	1.030791
O	6.281481	0.170696	-0.742360
O	-0.375289	2.676021	0.029521
N	-1.231347	0.569134	0.159183
C	1.134803	0.905086	0.428064
C	3.743387	-0.043975	0.802640
C	-2.595105	0.787925	-0.006624
C	2.235351	1.637567	-0.008545
C	1.365265	-0.308415	1.079425
C	-0.215988	1.476924	0.196437
C	3.528355	1.173002	0.157104
C	2.649658	-0.775739	1.267241
C	-3.439388	-0.332200	-0.083941
C	-3.178590	2.053021	-0.094743
C	6.131246	0.080142	0.628640
C	-4.810405	-0.178259	-0.245037
C	-4.546787	2.185332	-0.255758
C	-5.376554	1.081684	-0.333056
C	6.699414	-1.011168	-1.418358
C	5.578381	-1.985896	-1.719412
H	2.089593	2.584273	-0.511105
H	0.550308	-0.900268	1.477651
H	4.341219	1.772944	-0.224858
H	2.814449	-1.711773	1.784988
H	-0.954747	-0.399761	0.212708
H	-2.569715	2.938128	-0.039851
H	6.136342	1.098366	1.026594
H	6.940294	-0.493099	1.090338
H	-4.973381	3.176547	-0.323375
H	-6.444049	1.193280	-0.459120
H	7.142028	-0.664535	-2.353233
H	7.494077	-1.505527	-0.847663
H	5.939924	-2.738326	-2.421576
H	4.730608	-1.482217	-2.185618
H	5.226135	-2.510502	-0.832505

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	1.726653
Cl2	C18	1.722332
O3	C17	1.416538
O3	C8	1.349171
O4	C17	1.382176
O4	C21	1.424234
O5	C12	1.221094
N6	H27	1.009024
N6	C9	1.391114
N6	C12	1.362507
C7	C12	1.485021
C7	C11	1.396413
C7	C10	1.392251
C8	C13	1.394270
C8	C14	1.395556
C9	C15	1.404803
C9	C16	1.395954
C10	H23	1.081695
C10	C13	1.383878
C11	H24	1.083065
C11	C14	1.379613
C13	H25	1.080080
C14	H26	1.082302
C15	C18	1.389006
C16	H28	1.075712
C16	C19	1.383978
C17	H29	1.093240
C17	H30	1.093768
C18	C20	1.384098
C19	H31	1.081232
C19	C20	1.382941
C20	H32	1.080690
C21	H34	1.096163
C21	H33	1.090895
C21	C22	1.515732
C22	H35	1.090825
C22	H36	1.090761
C22	H37	1.088987

Solvation input


CPCM Dielectric	-0.02990662Eh
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	-1819.68163490	Eh
Nuclear Repulsion	1933.52282152	Eh
Electronic Energy	-3753.20445643	Eh
One Electron Energy	-6338.28730901	Eh
Two Electron Energy	2585.08285258	Eh
Potential Energy	-3634.19525716	Eh
Kinetic Energy	1814.51362225	Eh
Virial Ratio	2.00284815
Dispersion correction	-0.016391159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.88476	-46.41649	1.46827
y	4.99411	-6.03061	-1.03650
z	-3.75876	3.93242	0.17366
μ [Debye]			4.58954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6816349	Eh
Final Single Point Energy	-1819.69802606
CPCM Dielectric	-0.02990662	Eh
Nuclear Repulsion	1933.52282152	Eh
Dispersion correction	-0.016391159	Eh

Report data

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