benzofenap_CONF11_octanol

Title:	benzofenap_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377390
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_CONF11_octanol
Cl	-0.646755	0.455270	1.291897
Cl	-3.799139	4.403475	-0.632519
O	3.223928	-1.415009	-0.696858
O	0.675122	-0.196432	-2.274020
O	1.824233	-1.944269	1.515604
N	3.912167	0.443992	0.404379
N	3.587446	1.720701	0.681723
C	1.962226	0.768814	-0.557729
C	2.987054	-0.159885	-0.338263
C	2.416891	1.931155	0.135207
C	0.778655	0.618878	-1.371741
C	-0.365785	1.557977	-1.138507
C	1.784303	3.272789	0.260905
C	2.168812	-2.351289	-0.789434
C	5.127930	-0.139108	0.916918
C	-1.095487	1.574817	0.045898
C	-2.176667	2.433290	0.252731
C	-0.742691	2.403987	-2.171294
C	1.400355	-2.473415	0.511782
C	0.136718	-3.240906	0.496780
C	-2.486179	3.288239	-0.807259
C	-1.795807	3.282965	-2.006604
C	-2.979197	2.464828	1.514653
C	-0.638204	-3.291971	1.657021
C	-0.319119	-3.908139	-0.641239
C	-2.300747	-4.641758	0.534075
C	-1.837240	-3.979236	1.671347
C	-1.517424	-4.600229	-0.617613
C	-3.619214	-5.350076	0.537818
H	2.502008	3.972701	0.687468
H	1.459189	3.668409	-0.700728
H	0.914275	3.253590	0.918244
H	1.512832	-2.118020	-1.626613
H	2.646702	-3.310701	-1.003789
H	4.916170	-1.073233	1.434372
H	5.847114	-0.325004	0.120302
H	5.559714	0.562809	1.623777
H	-0.195844	2.392319	-3.105062
H	-2.077885	3.954765	-2.805302
H	-4.026606	2.234114	1.315714
H	-2.621557	1.753178	2.252253
H	-2.946416	3.454875	1.971154
H	-0.303480	-2.788122	2.554344
H	0.249593	-3.900894	-1.561961
H	-2.426263	-4.001968	2.580244
H	-1.851713	-5.112326	-1.511758
H	-3.608064	-6.224486	-0.112673
H	-3.900980	-5.672872	1.539483
H	-4.410634	-4.689894	0.175001

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	1.734145
Cl2	C21	1.731516
O3	C9	1.326663
O3	C14	1.413669
O4	C11	1.220474
O5	C19	1.211333
N6	C15	1.442491
N6	N7	1.346235
N6	C9	1.331172
N7	C10	1.308881
C8	C10	1.427556
C8	C11	1.444277
C8	C9	1.400328
C10	C13	1.488607
C11	C12	1.498682
C12	C16	1.391245
C12	C18	1.387242
C13	H30	1.089465
C13	H32	1.090602
C13	H31	1.089473
C14	H34	1.093068
C14	H33	1.088849
C14	C19	1.516115
C15	H37	1.085714
C15	H36	1.089211
C15	H35	1.088665
C16	C17	1.395961
C17	C23	1.495826
C17	C21	1.396537
C18	C22	1.381585
C18	H38	1.082174
C19	C20	1.478528
C20	C25	1.395734
C20	C24	1.396163
C21	C22	1.383860
C22	H39	1.081111
C23	H42	1.090716
C23	H40	1.090812
C23	H41	1.085544
C24	H43	1.082170
C24	C27	1.382109
C25	C28	1.384009
C25	H44	1.082227
C26	C29	1.496691
C26	C28	1.393451
C26	C27	1.395407
C27	H45	1.083309
C28	H46	1.083276
C29	H48	1.089460
C29	H49	1.092622
C29	H47	1.089888

Solvation input


CPCM Dielectric	-0.03254805Eh
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	-2106.09506196	Eh
Nuclear Repulsion	3143.64041056	Eh
Electronic Energy	-5249.73547252	Eh
One Electron Energy	-9139.88454158	Eh
Two Electron Energy	3890.14906906	Eh
Potential Energy	-4205.81249765	Eh
Kinetic Energy	2099.71743569	Eh
Virial Ratio	2.00303737
Dispersion correction	-0.029310249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.54534	-4.47376	-0.92842
y	-19.85740	18.53269	-1.32471
z	3.65480	-4.01948	-0.36468
μ [Debye]			4.21495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09506196	Eh
Final Single Point Energy	-2106.12437221
CPCM Dielectric	-0.03254805	Eh
Nuclear Repulsion	3143.64041056	Eh
Dispersion correction	-0.029310249	Eh

Report data

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