benzofenap_CONF106_gas

Title:	benzofenap_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377458
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_CONF106_gas
Cl	0.457084	2.781863	-2.691104
Cl	-3.648531	5.444741	-0.380192
O	2.148622	-1.627507	-0.887677
O	-0.720149	-0.425470	-1.267152
O	2.334809	-2.808611	1.525309
N	3.216512	0.040356	0.257926
N	3.054679	1.284549	0.736606
C	1.131172	0.567405	-0.197344
C	2.105325	-0.436934	-0.297785
C	1.816649	1.620506	0.483017
C	-0.199277	0.548457	-0.757475
C	-1.018467	1.806208	-0.677608
C	1.336904	2.959897	0.926418
C	1.192823	-2.607367	-0.549981
C	4.504670	-0.600385	0.340809
C	-0.826219	2.877655	-1.533373
C	-1.609295	4.034673	-1.499674
C	-2.055803	1.870922	0.240678
C	1.436245	-3.204201	0.823293
C	0.525722	-4.293469	1.257261
C	-2.618922	4.061288	-0.538608
C	-2.848439	2.997874	0.321458
C	-1.346354	5.157217	-2.454938
C	-0.587976	-4.680755	0.515887
C	0.797590	-4.959990	2.452134
C	-1.139849	-6.372274	2.149933
C	-1.407512	-5.705076	0.959625
C	-0.020995	-5.983205	2.886135
C	-2.040109	-7.462275	2.647512
H	0.397108	2.903749	1.473529
H	2.088344	3.404434	1.576275
H	1.185172	3.635474	0.084871
H	0.179437	-2.208054	-0.628391
H	1.290291	-3.389668	-1.306560
H	5.061400	-0.481014	-0.588305
H	5.054899	-0.125456	1.146797
H	4.383956	-1.656084	0.559201
H	-2.236783	1.037016	0.905941
H	-3.648556	3.054442	1.045706
H	-2.046740	5.975678	-2.323448
H	-0.338541	5.552165	-2.322959
H	-1.421177	4.812347	-3.486339
H	-0.839971	-4.186448	-0.413445
H	1.660650	-4.669812	3.036141
H	-2.269393	-5.989007	0.368538
H	0.209912	-6.492353	3.814175
H	-2.664028	-7.865975	1.851682
H	-1.470752	-8.285925	3.077775
H	-2.706220	-7.088607	3.427567

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	1.731007
Cl2	C21	1.731800
O3	C14	1.409864
O3	C9	1.329403
O4	C11	1.216393
O5	C19	1.206953
N6	C9	1.330923
N6	N7	1.342885
N6	C15	1.441100
N7	C10	1.307629
C8	C10	1.428913
C8	C9	1.402768
C8	C11	1.443676
C10	C13	1.490211
C11	C12	1.503126
C12	C18	1.386904
C12	C16	1.384663
C13	H31	1.088388
C13	H30	1.088898
C13	H32	1.089784
C14	C19	1.517019
C14	H33	1.092039
C14	H34	1.092660
C15	H35	1.089702
C15	H37	1.084789
C15	H36	1.085323
C16	C17	1.397510
C17	C21	1.394167
C17	C23	1.497255
C18	C22	1.380151
C18	H38	1.082002
C19	C20	1.484549
C20	C25	1.394949
C20	C24	1.392821
C21	C22	1.386810
C22	H39	1.080705
C23	H41	1.090454
C23	H40	1.085223
C23	H42	1.090102
C24	C27	1.384838
C24	H43	1.082358
C25	C28	1.380365
C25	H44	1.081730
C26	C28	1.394705
C26	C27	1.390550
C26	C29	1.498718
C27	H45	1.082977
C28	H46	1.083424
C29	H48	1.089813
C29	H49	1.091704
C29	H47	1.088850

Total SCF energy

	Value	Units
Total Energy	-2106.06983165	Eh
Nuclear Repulsion	2985.75964942	Eh
Electronic Energy	-5091.82948107	Eh
One Electron Energy	-8822.66029942	Eh
Two Electron Energy	3730.83081835	Eh
Potential Energy	-4205.84741708	Eh
Kinetic Energy	2099.77758543	Eh
Virial Ratio	2.00299663
Dispersion correction	-0.026517827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.04157	-6.52598	-0.48441
y	-31.66910	30.30430	-1.36480
z	14.85292	-14.43836	0.41456
μ [Debye]			3.82892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06983165	Eh
Final Single Point Energy	-2106.09634947
Nuclear Repulsion	2985.75964942	Eh
Dispersion correction	-0.026517827	Eh

Report data

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