benzofenap_CONF158_gas

Title:	benzofenap_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377450
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_CONF158_gas
Cl	-1.310560	-0.132748	-1.959389
Cl	-3.591546	2.542466	2.144113
O	2.053741	0.479986	1.562691
O	0.990839	1.832418	-2.619918
O	2.132118	-1.987798	0.412351
N	4.028006	0.517527	0.430776
N	4.601407	0.825740	-0.744022
C	2.375933	1.191538	-0.848795
C	2.708731	0.707956	0.419174
C	3.632180	1.219371	-1.527651
C	1.113429	1.593454	-1.439035
C	-0.070774	1.774031	-0.534510
C	3.920534	1.642242	-2.923285
C	0.917246	-0.347797	1.617822
C	4.807356	-0.073527	1.487372
C	-1.258025	1.068941	-0.720508
C	-2.374361	1.260197	0.098682
C	0.001156	2.714494	0.481810
C	1.052065	-1.628918	0.810955
C	-0.188752	-2.387745	0.531637
C	-2.248626	2.226610	1.099550
C	-1.087905	2.953226	1.298243
C	-3.654109	0.501096	-0.068722
C	-1.397593	-2.111172	1.164248
C	-0.146551	-3.408010	-0.417538
C	-2.503870	-3.838765	-0.110681
C	-2.535281	-2.835638	0.852183
C	-1.288631	-4.114225	-0.736529
C	-3.745245	-4.589224	-0.488505
H	3.413135	1.002738	-3.643801
H	3.580031	2.659182	-3.113574
H	4.992917	1.591637	-3.101955
H	0.797512	-0.613937	2.672314
H	0.020017	0.197898	1.328389
H	5.850458	0.001294	1.197677
H	4.659615	0.453454	2.427801
H	4.543234	-1.122175	1.617948
H	0.919341	3.267043	0.632579
H	-1.038557	3.693540	2.083919
H	-4.007100	0.113777	0.886250
H	-4.437701	1.153102	-0.458054
H	-3.542357	-0.336220	-0.749148
H	-1.472660	-1.331320	1.911719
H	0.787795	-3.631110	-0.914544
H	-3.464741	-2.611881	1.361006
H	-1.240172	-4.893992	-1.486960
H	-3.541921	-5.649010	-0.640799
H	-4.518100	-4.502953	0.273776
H	-4.161144	-4.203648	-1.421502

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	1.726743
Cl2	C21	1.730408
O3	C9	1.337391
O3	C14	1.407084
O4	C11	1.211040
O5	C19	1.205900
N6	C9	1.332998
N6	C15	1.439836
N6	N7	1.343106
N7	C10	1.307066
C8	C9	1.397266
C8	C10	1.428208
C8	C11	1.450461
C10	C13	1.486527
C11	C12	1.501036
C12	C18	1.386561
C12	C16	1.393310
C13	H31	1.089183
C13	H32	1.088342
C13	H30	1.088835
C14	H33	1.094130
C14	C19	1.520027
C14	H34	1.089300
C15	H36	1.088091
C15	H37	1.089253
C15	H35	1.085165
C16	C17	1.397804
C17	C21	1.396961
C17	C23	1.497335
C18	H38	1.082176
C18	C22	1.381886
C19	C20	1.481035
C20	C24	1.392116
C20	C25	1.394150
C21	C22	1.383735
C22	H39	1.080642
C23	H42	1.084696
C23	H41	1.091196
C23	H40	1.089307
C24	H43	1.082828
C24	C27	1.384402
C25	C28	1.380160
C25	H44	1.081569
C26	C27	1.390812
C26	C28	1.394407
C26	C29	1.498984
C27	H45	1.082988
C28	H46	1.083297
C29	H49	1.091844
C29	H47	1.089808
C29	H48	1.088954

Total SCF energy

	Value	Units
Total Energy	-2106.06100879	Eh
Nuclear Repulsion	3233.58344111	Eh
Electronic Energy	-5339.64444989	Eh
One Electron Energy	-9317.83965643	Eh
Two Electron Energy	3978.19520654	Eh
Potential Energy	-4205.85450830	Eh
Kinetic Energy	2099.79349951	Eh
Virial Ratio	2.00298482
Dispersion correction	-0.033114709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79563	-6.17090	-1.37527
y	-17.69697	16.73437	-0.96260
z	0.80240	0.85018	1.65259
μ [Debye]			5.98755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06100879	Eh
Final Single Point Energy	-2106.09412349
Nuclear Repulsion	3233.58344111	Eh
Dispersion correction	-0.033114709	Eh

Report data

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