benzofenap_CONF276_octanol

Title:	benzofenap_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377354
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_CONF276_octanol
Cl	0.782127	2.831351	-1.953740
Cl	-4.396284	1.301117	-1.973237
O	1.373979	-0.473651	-1.312867
O	0.779337	2.425257	2.033982
O	2.040921	-2.407390	0.442687
N	3.499966	0.121206	-0.727461
N	4.206495	0.916392	0.097455
C	2.000454	1.187232	0.473842
C	2.188266	0.241789	-0.538243
C	3.330090	1.547593	0.838209
C	0.800553	1.822775	0.974118
C	-0.467485	1.746521	0.179652
C	3.777830	2.525280	1.863428
C	0.340156	-1.237251	-0.721603
C	4.166432	-0.741858	-1.673336
C	-0.581309	2.123125	-1.153948
C	-1.773543	2.013845	-1.878478
C	-1.607826	1.293355	0.836800
C	0.850964	-2.231017	0.299768
C	-0.153539	-2.954038	1.109708
C	-2.869259	1.505250	-1.180568
C	-2.802049	1.157259	0.160436
C	-1.835295	2.442170	-3.310586
C	-1.527805	-2.800435	0.912463
C	0.285469	-3.814038	2.116652
C	-1.996146	-4.333432	2.722948
C	-2.430807	-3.482856	1.707109
C	-0.623513	-4.489093	2.910544
C	-2.983965	-5.037925	3.598677
H	3.495627	2.212992	2.868623
H	4.862165	2.624040	1.831174
H	3.342801	3.511512	1.697733
H	-0.418480	-0.597439	-0.272156
H	-0.141231	-1.774353	-1.542180
H	3.926155	-1.786792	-1.485858
H	3.891253	-0.488174	-2.695706
H	5.235917	-0.598579	-1.553748
H	-1.549915	1.006978	1.878724
H	-3.676287	0.780227	0.672788
H	-1.070052	1.940998	-3.903523
H	-2.796770	2.222085	-3.764529
H	-1.666145	3.515899	-3.404316
H	-1.915851	-2.152969	0.136687
H	1.344906	-3.951222	2.289488
H	-3.492445	-3.350064	1.536966
H	-0.261656	-5.146661	3.691505
H	-3.446996	-4.339183	4.298898
H	-3.789598	-5.482535	3.013497
H	-2.513466	-5.826383	4.184406

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	1.732111
Cl2	C21	1.732570
O3	C14	1.414733
O3	C9	1.332276
O4	C11	1.219322
O5	C19	1.211417
N6	C9	1.330752
N6	N7	1.346102
N6	C15	1.443515
N7	C10	1.309663
C8	C11	1.447050
C8	C9	1.397659
C8	C10	1.424976
C10	C13	1.485738
C11	C12	1.498303
C12	C18	1.391970
C12	C16	1.390423
C13	H30	1.089761
C13	H31	1.089301
C13	H32	1.090577
C14	C19	1.513834
C14	H34	1.092501
C14	H33	1.089445
C15	H35	1.088471
C15	H37	1.085647
C15	H36	1.088724
C16	C17	1.399395
C17	C21	1.395113
C17	C23	1.496064
C18	H38	1.082114
C18	C22	1.379188
C19	C20	1.479117
C20	C25	1.395086
C20	C24	1.396820
C21	C22	1.387050
C22	H39	1.081180
C23	H42	1.091005
C23	H40	1.090112
C23	H41	1.085788
C24	H43	1.082414
C24	C27	1.382958
C25	H44	1.082173
C25	C28	1.382828
C26	C29	1.496328
C26	C28	1.394110
C26	C27	1.394395
C27	H45	1.083355
C28	H46	1.083160
C29	H49	1.089089
C29	H47	1.092221
C29	H48	1.090485

Solvation input


CPCM Dielectric	-0.03601920Eh
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	-2106.09335246	Eh
Nuclear Repulsion	3145.24401495	Eh
Electronic Energy	-5251.33736741	Eh
One Electron Energy	-9141.35032728	Eh
Two Electron Energy	3890.01295987	Eh
Potential Energy	-4205.80533659	Eh
Kinetic Energy	2099.71198413	Eh
Virial Ratio	2.00303916
Dispersion correction	-0.029320573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38188	-6.98488	-2.60300
y	-22.04498	19.78553	-2.25945
z	14.05696	-14.99577	-0.93882
μ [Debye]			9.08033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09335246	Eh
Final Single Point Energy	-2106.12267303
CPCM Dielectric	-0.0360192	Eh
Nuclear Repulsion	3145.24401495	Eh
Dispersion correction	-0.029320573	Eh

Report data

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