benzofenap_CONF21_octanol

Title:	benzofenap_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377372
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_CONF21_octanol
Cl	-0.845689	0.241173	-1.171202
Cl	-3.636965	4.732688	-0.040261
O	3.144192	-1.285356	0.897196
O	0.740505	0.309001	2.312194
O	1.729534	-2.170547	-1.195937
N	3.830494	0.284465	-0.594736
N	3.523295	1.487881	-1.114493
C	1.942214	0.868071	0.368467
C	2.928663	-0.122533	0.294958
C	2.386844	1.845955	-0.571614
C	0.812642	0.932390	1.265817
C	-0.312293	1.856063	0.910447
C	1.781214	3.153657	-0.943937
C	2.069492	-2.168414	1.148569
C	5.004768	-0.433285	-1.027761
C	-1.127395	1.642726	-0.191829
C	-2.180377	2.492664	-0.540474
C	-0.579207	2.941589	1.733774
C	1.326760	-2.545422	-0.117302
C	0.116654	-3.382745	0.026362
C	-2.377377	3.590140	0.297387
C	-1.601192	3.816660	1.424249
C	-3.019874	2.209358	-1.745287
C	-0.322970	-3.850307	1.266305
C	-0.618317	-3.714722	-1.112214
C	-2.202184	-4.959050	0.225391
C	-1.463512	-4.626450	1.360240
C	-1.759932	-4.488440	-1.010253
C	-3.424287	-5.815442	0.338591
H	2.479631	3.711838	-1.566273
H	0.859355	3.029092	-1.513164
H	1.546928	3.761982	-0.070996
H	2.524181	-3.066430	1.573734
H	1.391206	-1.759994	1.897536
H	5.749968	-0.490348	-0.235504
H	4.742081	-1.440408	-1.346322
H	5.429302	0.102320	-1.871409
H	0.032931	3.119406	2.608201
H	-1.794004	4.671260	2.057741
H	-3.774565	2.972445	-1.909338
H	-2.406246	2.154490	-2.645081
H	-3.535318	1.253259	-1.645668
H	0.214533	-3.615716	2.175754
H	-0.302026	-3.362014	-2.085030
H	-1.787998	-4.976276	2.332751
H	-2.320042	-4.729881	-1.905410
H	-4.014896	-5.800488	-0.576313
H	-3.150565	-6.854001	0.537392
H	-4.063075	-5.492094	1.161146

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	1.732882
Cl2	C21	1.733777
O3	C9	1.327140
O3	C14	1.413492
O4	C11	1.220132
O5	C19	1.210872
N6	N7	1.346376
N6	C9	1.330602
N6	C15	1.442773
N7	C10	1.309372
C8	C10	1.427482
C8	C11	1.444059
C8	C9	1.399922
C10	C13	1.488454
C11	C12	1.498312
C12	C18	1.388336
C12	C16	1.387414
C13	H30	1.089337
C13	H31	1.090578
C13	H32	1.089484
C14	H33	1.092676
C14	H34	1.089876
C14	C19	1.515327
C15	H37	1.085746
C15	H36	1.088477
C15	H35	1.089151
C16	C17	1.397397
C17	C23	1.495524
C17	C21	1.394731
C18	C22	1.380583
C18	H38	1.082106
C19	C20	1.478549
C20	C25	1.395259
C20	C24	1.396188
C21	C22	1.386936
C22	H39	1.081124
C23	H42	1.090748
C23	H41	1.090495
C23	H40	1.085713
C24	C27	1.382772
C24	H43	1.082146
C25	H44	1.082042
C25	C28	1.382867
C26	C29	1.496582
C26	C28	1.394230
C26	C27	1.394325
C27	H45	1.083258
C28	H46	1.083200
C29	H49	1.090505
C29	H48	1.092268
C29	H47	1.089078

Solvation input


CPCM Dielectric	-0.03274936Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09593195	Eh
Nuclear Repulsion	3125.47309060	Eh
Electronic Energy	-5231.56902255	Eh
One Electron Energy	-9103.42996455	Eh
Two Electron Energy	3871.86094199	Eh
Potential Energy	-4205.81719135	Eh
Kinetic Energy	2099.72125940	Eh
Virial Ratio	2.00303596
Dispersion correction	-0.028969396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.08719	-4.91590	-0.82872
y	-22.65931	21.18870	-1.47062
z	-1.30901	1.82254	0.51353
μ [Debye]			4.48482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09593195	Eh
Final Single Point Energy	-2106.12490135
CPCM Dielectric	-0.03274936	Eh
Nuclear Repulsion	3125.4730906	Eh
Dispersion correction	-0.028969396	Eh

Report data

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