benzofenap_CONF17_octanol

Title:	benzofenap_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377376
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_CONF17_octanol
Cl	-0.857308	0.259135	-1.132374
Cl	-3.655753	4.746750	-0.004623
O	3.132089	-1.259257	0.936471
O	0.769328	0.377837	2.339788
O	1.769748	-2.177402	-1.179598
N	3.822751	0.275146	-0.593520
N	3.514493	1.465528	-1.141639
C	1.943913	0.888548	0.368187
C	2.924678	-0.107553	0.309936
C	2.384226	1.841597	-0.598087
C	0.826985	0.977929	1.278738
C	-0.300413	1.898710	0.924037
C	1.778617	3.140598	-0.998736
C	2.050810	-2.139126	1.173991
C	4.986902	-0.461279	-1.022872
C	-1.131752	1.669093	-0.162677
C	-2.195475	2.508834	-0.503273
C	-0.558789	2.993320	1.738163
C	1.347637	-2.545775	-0.105426
C	0.137562	-3.386087	0.019400
C	-2.384520	3.614952	0.324926
C	-1.590314	3.859401	1.435383
C	-3.053227	2.207287	-1.690764
C	-0.307935	-3.872244	1.249973
C	-0.594175	-3.695689	-1.127185
C	-2.197694	-4.940624	0.185990
C	-1.455944	-4.639120	1.327731
C	-1.743800	-4.459617	-1.041316
C	-3.457876	-5.741825	0.288924
H	2.470042	3.678714	-1.646071
H	0.848858	3.004088	-1.552097
H	1.557907	3.774563	-0.140598
H	2.491024	-3.024363	1.637679
H	1.345240	-1.715419	1.888682
H	4.709485	-1.461288	-1.351704
H	5.428029	0.072800	-1.858779
H	5.724563	-0.537452	-0.225486
H	0.065520	3.183645	2.601401
H	-1.777503	4.720336	2.062116
H	-2.458068	2.171747	-2.604015
H	-3.541332	1.237716	-1.584278
H	-3.831404	2.950332	-1.835403
H	0.232440	-3.660150	2.163455
H	-0.268237	-3.333369	-2.093502
H	-1.784466	-5.006103	2.292694
H	-2.300739	-4.684728	-1.942724
H	-3.818214	-6.056012	-0.689626
H	-3.314469	-6.633321	0.900495
H	-4.250628	-5.156852	0.760274

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	1.733094
Cl2	C21	1.733667
O3	C9	1.327399
O3	C14	1.414125
O4	C11	1.220353
O5	C19	1.211496
N6	N7	1.346279
N6	C9	1.330123
N6	C15	1.442883
N7	C10	1.309343
C8	C11	1.443821
C8	C10	1.426837
C8	C9	1.399111
C10	C13	1.488182
C11	C12	1.498225
C12	C18	1.388427
C12	C16	1.387370
C13	H31	1.090548
C13	H30	1.089348
C13	H32	1.089507
C14	H33	1.091989
C14	H34	1.090018
C14	C19	1.515494
C15	H36	1.085621
C15	H35	1.088627
C15	H37	1.088931
C16	C17	1.397382
C17	C23	1.495595
C17	C21	1.394686
C18	C22	1.380513
C18	H38	1.082204
C19	C20	1.478508
C20	C25	1.394973
C20	C24	1.396111
C21	C22	1.386951
C22	H39	1.081223
C23	H41	1.090712
C23	H40	1.090644
C23	H42	1.085632
C24	C27	1.382776
C24	H43	1.082330
C25	H44	1.082257
C25	C28	1.382967
C26	C29	1.496856
C26	C28	1.394155
C26	C27	1.394514
C27	H45	1.083401
C28	H46	1.083232
C29	H49	1.092163
C29	H48	1.090573
C29	H47	1.089090

Solvation input


CPCM Dielectric	-0.03283200Eh
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	-2106.09611415	Eh
Nuclear Repulsion	3124.04168331	Eh
Electronic Energy	-5230.13779746	Eh
One Electron Energy	-9100.51307800	Eh
Two Electron Energy	3870.37528053	Eh
Potential Energy	-4205.81679555	Eh
Kinetic Energy	2099.72068140	Eh
Virial Ratio	2.00303632
Dispersion correction	-0.028923830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86647	-4.77165	-0.90518
y	-22.64253	21.20936	-1.43317
z	-1.70387	2.18953	0.48565
μ [Debye]			4.48192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09611415	Eh
Final Single Point Energy	-2106.12503798
CPCM Dielectric	-0.032832	Eh
Nuclear Repulsion	3124.04168331	Eh
Dispersion correction	-0.028923830	Eh

Report data

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