benzofenap_CONF298_octanol

Title:	benzofenap_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377344
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_CONF298_octanol
Cl	0.683266	3.002489	-1.741015
Cl	-4.427841	1.264418	-1.556674
O	1.367482	-0.372830	-1.491235
O	1.006152	2.238335	2.130236
O	1.997817	-2.338744	0.258391
N	3.524129	0.118578	-0.946021
N	4.288368	0.829840	-0.097793
C	2.109352	1.125147	0.398855
C	2.225307	0.256511	-0.689639
C	3.463644	1.425981	0.726130
C	0.949532	1.714138	1.030780
C	-0.377590	1.665516	0.338529
C	3.986297	2.314975	1.796057
C	0.330413	-1.176824	-0.959336
C	4.124344	-0.721046	-1.954352
C	-0.605936	2.162770	-0.942155
C	-1.844388	2.055533	-1.580068
C	-1.438120	1.100644	1.036756
C	0.811779	-2.160589	0.086635
C	-0.212524	-2.870546	0.882504
C	-2.860503	1.440482	-0.844452
C	-2.680858	0.976657	0.447464
C	-2.110424	2.565986	-2.961523
C	0.201916	-3.694563	1.930977
C	-1.579693	-2.743232	0.632013
C	-2.092986	-4.237193	2.463179
C	-0.724574	-4.361734	2.708553
C	-2.502217	-3.419768	1.411940
C	-3.090769	-4.982686	3.292808
H	5.068027	2.405227	1.704506
H	3.557228	3.315756	1.736931
H	3.763120	1.926228	2.789941
H	-0.478856	-0.564154	-0.566879
H	-0.075555	-1.735027	-1.806887
H	3.801230	-0.430689	-2.952400
H	5.201061	-0.598963	-1.887445
H	3.877234	-1.768253	-1.787562
H	-1.280983	0.720667	2.037951
H	-3.497803	0.517082	0.986673
H	-1.207859	2.900680	-3.462924
H	-2.558679	1.790099	-3.582042
H	-2.806466	3.406349	-2.939726
H	1.256595	-3.805532	2.147480
H	-1.948213	-2.122299	-0.174359
H	-0.382525	-4.987193	3.524511
H	-3.558749	-3.306887	1.200889
H	-3.256331	-5.984260	2.888838
H	-2.747839	-5.103640	4.320189
H	-4.056700	-4.478847	3.312843

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	1.733594
Cl2	C21	1.730551
O3	C14	1.415922
O3	C9	1.332100
O4	C11	1.219341
O5	C19	1.211580
N6	C9	1.331051
N6	N7	1.345156
N6	C15	1.442899
N7	C10	1.309352
C8	C11	1.446175
C8	C9	1.397424
C8	C10	1.425383
C10	C13	1.486008
C11	C12	1.497608
C12	C18	1.389721
C12	C16	1.392679
C13	H32	1.090292
C13	H30	1.089342
C13	H31	1.090486
C14	C19	1.514451
C14	H34	1.093043
C14	H33	1.088257
C15	H37	1.088818
C15	H36	1.085680
C15	H35	1.088490
C16	C17	1.397210
C17	C23	1.496581
C17	C21	1.397107
C18	H38	1.082343
C18	C22	1.380955
C19	C20	1.478730
C20	C24	1.396446
C20	C25	1.395746
C21	C22	1.384360
C22	H39	1.081367
C23	H40	1.085379
C23	H42	1.091403
C23	H41	1.089944
C24	H43	1.082375
C24	C27	1.381349
C25	H44	1.082405
C25	C28	1.384571
C26	C27	1.395805
C26	C28	1.393111
C26	C29	1.496534
C27	H45	1.083505
C28	H46	1.083303
C29	H48	1.089836
C29	H49	1.089623
C29	H47	1.092590

Solvation input


CPCM Dielectric	-0.03649499Eh
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	-2106.09257144	Eh
Nuclear Repulsion	3166.65299903	Eh
Electronic Energy	-5272.74557047	Eh
One Electron Energy	-9184.20488182	Eh
Two Electron Energy	3911.45931135	Eh
Potential Energy	-4205.80490038	Eh
Kinetic Energy	2099.71232894	Eh
Virial Ratio	2.00303863
Dispersion correction	-0.030138530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.95090	-6.72400	-2.77310
y	-22.52742	20.22516	-2.30225
z	11.40519	-12.52474	-1.11955
μ [Debye]			9.59300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09257144	Eh
Final Single Point Energy	-2106.12270997
CPCM Dielectric	-0.03649499	Eh
Nuclear Repulsion	3166.65299903	Eh
Dispersion correction	-0.030138530	Eh

Report data

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