benzofenap_CONF32_gas

Title:	benzofenap_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377411
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_CONF32_gas
Cl	-0.925494	1.676672	-3.091539
Cl	-3.694695	4.006212	0.925288
O	3.302732	-1.482487	-0.009814
O	0.355188	-0.709406	-1.435441
O	1.409148	-1.375636	1.872743
N	4.129756	0.605656	0.157393
N	3.842027	1.912957	0.012796
C	2.026411	0.659109	-0.473840
C	3.090372	-0.179511	-0.132152
C	2.587189	1.967035	-0.345896
C	0.675667	0.319203	-0.875669
C	-0.389745	1.301197	-0.487209
C	1.958507	3.287734	-0.631591
C	2.257519	-2.418740	-0.076400
C	5.426182	0.187059	0.622660
C	-1.224801	1.918016	-1.405806
C	-2.262883	2.776053	-1.032361
C	-0.595313	1.540776	0.864934
C	1.225964	-2.212450	1.021764
C	0.026847	-3.081562	1.010464
C	-2.436218	2.971216	0.337543
C	-1.619927	2.366287	1.281346
C	-3.116826	3.431833	-2.072727
C	-0.222494	-4.007610	-0.000945
C	-0.889258	-2.970708	2.053841
C	-2.274654	-4.690235	1.073621
C	-1.354595	-4.800204	0.034429
C	-2.020442	-3.764310	2.082437
C	-3.517280	-5.528205	1.083212
H	1.481058	3.302734	-1.611528
H	1.198681	3.548982	0.105012
H	2.725814	4.059398	-0.614458
H	1.783924	-2.408013	-1.058219
H	2.732726	-3.393211	0.062556
H	5.348636	-0.354351	1.564659
H	5.924487	-0.447756	-0.108708
H	6.016955	1.084404	0.774934
H	0.053156	1.069266	1.592333
H	-1.786662	2.545949	2.333894
H	-3.597686	2.685863	-2.705571
H	-3.893419	4.048672	-1.632155
H	-2.515053	4.064764	-2.725555
H	0.454863	-4.115909	-0.837283
H	-0.707833	-2.255672	2.844687
H	-1.531059	-5.511162	-0.763342
H	-2.721616	-3.661773	2.901209
H	-4.244719	-5.147878	0.363836
H	-3.305800	-6.562225	0.810993
H	-3.995544	-5.530448	2.061095

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	1.729025
Cl2	C21	1.732174
O3	C14	1.404804
O3	C9	1.325824
O4	C11	1.214120
O5	C19	1.207468
N6	C15	1.439589
N6	N7	1.346377
N6	C9	1.334407
N7	C10	1.306217
C8	C10	1.428815
C8	C11	1.449659
C8	C9	1.397157
C10	C13	1.490338
C11	C12	1.500105
C12	C18	1.388505
C12	C16	1.386220
C13	H32	1.088356
C13	H30	1.090165
C13	H31	1.090032
C14	H33	1.090127
C14	H34	1.093034
C14	C19	1.520732
C15	H37	1.085094
C15	H35	1.089266
C15	H36	1.089127
C16	C17	1.397606
C17	C21	1.394550
C17	C23	1.497207
C18	C22	1.380109
C18	H38	1.082563
C19	C20	1.481001
C20	C24	1.393802
C20	C25	1.392901
C21	C22	1.386735
C22	H39	1.080711
C23	H42	1.090375
C23	H41	1.085215
C23	H40	1.090041
C24	H43	1.081667
C24	C27	1.382429
C25	C28	1.382100
C25	H44	1.081494
C26	C29	1.498801
C26	C27	1.392308
C26	C28	1.392721
C27	H45	1.083069
C28	H46	1.082842
C29	H49	1.088576
C29	H47	1.091475
C29	H48	1.089965

Total SCF energy

	Value	Units
Total Energy	-2106.06721758	Eh
Nuclear Repulsion	3096.71625557	Eh
Electronic Energy	-5202.78347315	Eh
One Electron Energy	-9044.93377317	Eh
Two Electron Energy	3842.15030002	Eh
Potential Energy	-4205.85250823	Eh
Kinetic Energy	2099.78529065	Eh
Virial Ratio	2.00299170
Dispersion correction	-0.028218258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.90701	-6.06511	-0.15809
y	-21.16440	19.72292	-1.44148
z	6.70032	-6.47329	0.22703
μ [Debye]			3.73082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06721758	Eh
Final Single Point Energy	-2106.09543584
Nuclear Repulsion	3096.71625557	Eh
Dispersion correction	-0.028218258	Eh

Report data

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