benzofenap_CONF70_octanol

Title:	benzofenap_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377325
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_CONF70_octanol
Cl	-0.897303	1.640418	-3.040582
Cl	-3.793930	3.833574	0.967571
O	3.336975	-1.539715	-0.101351
O	0.357861	-0.782217	-1.410185
O	1.568592	-1.489955	1.895280
N	4.117658	0.551106	0.176594
N	3.795763	1.858671	0.103805
C	2.001465	0.594428	-0.421861
C	3.093952	-0.239972	-0.141648
C	2.532815	1.906899	-0.230352
C	0.659148	0.243895	-0.825462
C	-0.429526	1.195263	-0.430673
C	1.873129	3.227436	-0.424718
C	2.318262	-2.516102	-0.098815
C	5.442336	0.136202	0.571358
C	-1.242532	1.836523	-1.353780
C	-2.295991	2.678975	-0.987527
C	-0.680537	1.384975	0.921558
C	1.338155	-2.317744	1.040023
C	0.118405	-3.150929	1.059503
C	-2.511340	2.822907	0.383934
C	-1.725904	2.187203	1.333293
C	-3.116091	3.370274	-2.030174
C	-0.876216	-2.872346	1.998778
C	-0.072968	-4.212534	0.175203
C	-2.230210	-4.690455	1.157110
C	-2.032621	-3.627465	2.039726
C	-1.228325	-4.973137	0.230997
C	-3.498811	-5.483949	1.183746
H	1.117038	3.427164	0.334978
H	2.619866	4.018565	-0.366373
H	1.387254	3.297989	-1.398132
H	1.811751	-2.556362	-1.062231
H	2.835646	-3.468588	0.041855
H	5.981403	1.019445	0.899714
H	5.396276	-0.572255	1.396645
H	5.981441	-0.316932	-0.259663
H	-0.057354	0.897364	1.660241
H	-1.923063	2.322335	2.387766
H	-3.906648	3.975677	-1.597230
H	-2.496585	4.028139	-2.641294
H	-3.584284	2.650346	-2.702361
H	-0.751194	-2.054707	2.696729
H	0.676542	-4.467513	-0.563057
H	-2.796735	-3.389727	2.770064
H	-1.353992	-5.798396	-0.459235
H	-3.914558	-5.545618	2.189223
H	-4.256726	-5.017573	0.549863
H	-3.347735	-6.497538	0.813468

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	1.732900
Cl2	C21	1.734104
O3	C14	1.411068
O3	C9	1.322882
O4	C11	1.218844
O5	C19	1.212353
N6	C15	1.443176
N6	N7	1.348570
N6	C9	1.332312
N7	C10	1.307297
C8	C10	1.428842
C8	C11	1.444847
C8	C9	1.402951
C10	C13	1.488886
C11	C12	1.498723
C12	C18	1.388354
C12	C16	1.387198
C13	H31	1.089452
C13	H32	1.090223
C13	H30	1.090277
C14	H34	1.093025
C14	C19	1.515555
C14	H33	1.089194
C15	H35	1.085601
C15	H36	1.088637
C15	H37	1.089294
C16	C17	1.397728
C17	C21	1.395707
C17	C23	1.495851
C18	C22	1.380539
C18	H38	1.082485
C19	C20	1.477284
C20	C25	1.394853
C20	C24	1.396108
C21	C22	1.386475
C22	H39	1.081224
C23	H41	1.090890
C23	H40	1.085787
C23	H42	1.090567
C24	C27	1.381721
C24	H43	1.082266
C25	H44	1.082501
C25	C28	1.384370
C26	C29	1.496560
C26	C28	1.393330
C26	C27	1.395708
C27	H45	1.083413
C28	H46	1.083173
C29	H47	1.089786
C29	H48	1.092588
C29	H49	1.089629

Solvation input


CPCM Dielectric	-0.03244659Eh
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	-2106.09456936	Eh
Nuclear Repulsion	3099.78387352	Eh
Electronic Energy	-5205.87844288	Eh
One Electron Energy	-9052.16477780	Eh
Two Electron Energy	3846.28633492	Eh
Potential Energy	-4205.80225395	Eh
Kinetic Energy	2099.70768460	Eh
Virial Ratio	2.00304180
Dispersion correction	-0.028447717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.97111	-6.23588	-0.26476
y	-20.66514	18.85742	-1.80772
z	7.07237	-6.76074	0.31162
μ [Debye]			4.71095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09456936	Eh
Final Single Point Energy	-2106.12301708
CPCM Dielectric	-0.03244659	Eh
Nuclear Repulsion	3099.78387352	Eh
Dispersion correction	-0.028447717	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License