etobenzanid_CONF50_gas

Title:	etobenzanid_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379524
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_CONF50_gas
Cl	-3.046820	-1.874165	0.199583
Cl	-6.120885	-1.455775	0.326512
O	4.740551	-0.712826	-0.042567
O	6.974147	-0.772581	-0.393411
O	-0.598722	2.656046	-0.435275
N	-1.477462	0.568674	-0.163211
C	0.910455	0.854528	-0.205945
C	3.526012	-0.152990	-0.122737
C	-2.843452	0.813709	-0.115055
C	1.963746	1.551674	-0.783751
C	1.193708	-0.352891	0.435845
C	-0.446202	1.465567	-0.275176
C	3.256692	1.058902	-0.758293
C	2.478454	-0.850848	0.480717
C	-3.704175	-0.282334	0.057075
C	-3.409011	2.084831	-0.224832
C	5.849251	-0.033814	-0.602245
C	-5.079737	-0.104441	0.115599
C	-4.781890	2.242332	-0.160728
C	-5.628074	1.162024	0.007866
C	7.451553	-0.801431	0.940409
C	8.832107	-1.416070	0.938601
H	1.767183	2.498511	-1.267990
H	0.418154	-0.910772	0.947587
H	4.036803	1.633460	-1.237999
H	2.688905	-1.781352	0.990757
H	-1.221562	-0.404745	-0.166438
H	-2.772812	2.941962	-0.363460
H	5.721458	0.066296	-1.685701
H	5.923313	0.970539	-0.151514
H	-5.199524	3.235858	-0.248400
H	-6.699752	1.289623	0.055112
H	7.489246	0.218230	1.347432
H	6.779234	-1.380565	1.580737
H	9.221437	-1.459598	1.955386
H	9.525898	-0.831366	0.335723
H	8.809780	-2.431542	0.544882

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	1.728106
Cl2	C18	1.718888
O3	C17	1.415455
O3	C8	1.339757
O4	C21	1.416977
O4	C17	1.361903
O5	C12	1.210840
N6	H27	1.006499
N6	C9	1.388629
N6	C12	1.371295
C7	C12	1.489523
C7	C11	1.396419
C7	C10	1.388990
C8	C13	1.394685
C8	C14	1.395901
C9	C15	1.404202
C9	C16	1.395586
C10	H23	1.081492
C10	C13	1.383901
C11	H24	1.083787
C11	C14	1.378603
C13	H25	1.081114
C14	H26	1.081789
C15	C18	1.388251
C16	C19	1.383370
C16	H28	1.076402
C17	H30	1.103344
C17	H29	1.095550
C18	C20	1.384274
C19	C20	1.382576
C19	H31	1.081295
C20	H32	1.080281
C21	C22	1.511196
C21	H34	1.094271
C21	H33	1.098543
C22	H35	1.089644
C22	H37	1.089356
C22	H36	1.089351

Total SCF energy

	Value	Units
Total Energy	-1819.66935080	Eh
Nuclear Repulsion	1892.18613576	Eh
Electronic Energy	-3711.85548656	Eh
One Electron Energy	-6254.75005301	Eh
Two Electron Energy	2542.89456645	Eh
Potential Energy	-3634.24470356	Eh
Kinetic Energy	1814.57535276	Eh
Virial Ratio	2.00280727
Dispersion correction	-0.014897976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.27919	-55.17286	1.10633
y	7.94318	-7.93372	0.00946
z	1.69241	-1.42807	0.26434
μ [Debye]			2.89132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6693508	Eh
Final Single Point Energy	-1819.68424878
Nuclear Repulsion	1892.18613576	Eh
Dispersion correction	-0.014897976	Eh

Report data

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