benzofenap_CONF283_gas

Title:	benzofenap_CONF283_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377428
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF283_gas
Cl	-1.008961	1.148871	-1.693591
Cl	-3.146752	5.969735	-0.494113
O	2.276040	-1.160689	1.165819
O	-0.037014	0.664738	1.982200
O	2.467679	-3.634502	0.262753
N	3.469455	0.156440	-0.282746
N	3.450274	1.356741	-0.887965
C	1.565195	1.077749	0.316461
C	2.380684	-0.046750	0.459314
C	2.313115	1.916849	-0.561705
C	0.328878	1.322034	1.027558
C	-0.526918	2.476662	0.592981
C	1.995197	3.273065	-1.088700
C	1.078142	-1.897825	1.115678
C	4.605497	-0.715880	-0.444681
C	-1.194719	2.498484	-0.621649
C	-2.025803	3.548853	-1.020734
C	-0.721471	3.533325	1.471391
C	1.375028	-3.318331	0.661482
C	0.250496	-4.285976	0.727023
C	-2.157656	4.600909	-0.115249
C	-1.521722	4.600171	1.117439
C	-2.718160	3.509478	-2.348133
C	0.490276	-5.618579	0.391579
C	-1.037334	-3.915197	1.106718
C	-1.817010	-6.184895	0.831098
C	-0.527075	-6.549756	0.446262
C	-2.054766	-4.853573	1.153434
C	-2.907187	-7.209647	0.916487
H	1.181394	3.243884	-1.813612
H	1.702335	3.964487	-0.299341
H	2.873680	3.675558	-1.589319
H	0.617089	-1.896037	2.104940
H	0.354579	-1.456901	0.421988
H	5.429438	-0.399111	0.193856
H	4.324374	-1.733928	-0.191762
H	4.927019	-0.675258	-1.481821
H	-0.232817	3.521360	2.436472
H	-1.661830	5.429946	1.795422
H	-1.995583	3.439294	-3.161599
H	-3.367056	2.636534	-2.421228
H	-3.325690	4.392800	-2.516424
H	1.485023	-5.917463	0.089531
H	-1.272082	-2.890913	1.367319
H	-0.319806	-7.580844	0.186114
H	-3.049649	-4.543106	1.447527
H	-2.885489	-7.889239	0.064644
H	-2.797516	-7.817237	1.816794
H	-3.892989	-6.748457	0.951682

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	C16	1.733500
Cl2	C21	1.730761
O3	C14	1.407424
O3	C9	1.323238
O4	C11	1.215424
O5	C19	1.205336
N6	C9	1.333177
N6	N7	1.344389
N6	C15	1.441443
N7	C10	1.308930
C8	C9	1.396398
C8	C11	1.447002
C8	C10	1.426411
C10	C13	1.489335
C11	C12	1.501469
C12	C16	1.386276
C12	C18	1.387801
C13	H31	1.089459
C13	H30	1.090240
C13	H32	1.088280
C14	H34	1.095063
C14	C19	1.520616
C14	H33	1.091427
C15	H35	1.089473
C15	H36	1.086011
C15	H37	1.086594
C16	C17	1.397585
C17	C23	1.497630
C17	C21	1.394313
C18	H38	1.081807
C18	C22	1.379799
C19	C20	1.484993
C20	C24	1.394937
C20	C25	1.392893
C21	C22	1.387059
C22	H39	1.080656
C23	H40	1.090307
C23	H42	1.085206
C23	H41	1.090156
C24	H43	1.081705
C24	C27	1.380248
C25	C28	1.384883
C25	H44	1.082671
C26	C29	1.498631
C26	C27	1.394688
C26	C28	1.390269
C27	H45	1.083411
C28	H46	1.082900
C29	H49	1.088917
C29	H47	1.089932
C29	H48	1.091671

Total SCF energy

	Value	Units
Total Energy	-2106.06886924	Eh
Nuclear Repulsion	2986.61303227	Eh
Electronic Energy	-5092.68190151	Eh
One Electron Energy	-8824.01595162	Eh
Two Electron Energy	3731.33405011	Eh
Potential Energy	-4205.84424726	Eh
Kinetic Energy	2099.77537802	Eh
Virial Ratio	2.00299722
Dispersion correction	-0.026394794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30869	-5.24450	-0.93581
y	-29.19928	28.45131	-0.74798
z	1.15858	-1.25650	-0.09793
μ [Debye]			3.05524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06886924	Eh
Final Single Point Energy	-2106.09526403
Nuclear Repulsion	2986.61303227	Eh
Dispersion correction	-0.026394794	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License