benzofenap_CONF71_octanol

Title:	benzofenap_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377324
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_CONF71_octanol
Cl	-0.775072	1.779190	-3.076436
Cl	-3.818384	3.836892	0.895346
O	3.291313	-1.561261	-0.166911
O	0.341304	-0.748395	-1.483327
O	1.576362	-1.517335	1.879402
N	4.085516	0.514888	0.187459
N	3.776923	1.825769	0.143092
C	1.979155	0.593046	-0.438977
C	3.059379	-0.258141	-0.166102
C	2.519127	1.895198	-0.206463
C	0.641492	0.263622	-0.874248
C	-0.444610	1.218191	-0.477531
C	1.876735	3.227129	-0.380372
C	2.262638	-2.527055	-0.146313
C	5.401474	0.078093	0.586222
C	-1.209783	1.917395	-1.403198
C	-2.260402	2.756457	-1.028535
C	-0.735412	1.346349	0.872600
C	1.321871	-2.341343	1.027436
C	0.114138	-3.190149	1.088554
C	-2.521103	2.832181	0.342221
C	-1.783270	2.144995	1.289524
C	-3.082115	3.543382	-1.999934
C	-0.129482	-4.209399	0.166851
C	-0.809699	-2.977101	2.113239
C	-2.195045	-4.777768	1.288431
C	-1.265483	-4.992253	0.272117
C	-1.946597	-3.757159	2.206829
C	-3.441283	-5.602479	1.370275
H	1.422589	3.329919	-1.366354
H	1.099622	3.413673	0.361026
H	2.629284	4.008302	-0.278542
H	1.724485	-2.546815	-1.093007
H	2.774000	-3.486426	-0.036680
H	5.933541	0.940807	0.974976
H	5.337703	-0.675027	1.369655
H	5.958237	-0.329166	-0.256954
H	-0.142247	0.812980	1.604424
H	-2.017627	2.234612	2.341296
H	-3.025602	4.610632	-1.782535
H	-2.761656	3.401089	-3.027211
H	-4.132941	3.256575	-1.940489
H	0.562900	-4.412305	-0.639981
H	-0.639043	-2.193460	2.839975
H	-1.433644	-5.783633	-0.448206
H	-2.653681	-3.573691	3.006806
H	-3.840805	-5.631025	2.383466
H	-4.219551	-5.186735	0.725941
H	-3.267274	-6.627145	1.042288

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	1.734301
Cl2	C21	1.731568
O3	C9	1.323600
O3	C14	1.411154
O4	C11	1.218716
O5	C19	1.212271
N6	C9	1.332493
N6	C15	1.442757
N6	N7	1.347445
N7	C10	1.307310
C8	C9	1.402093
C8	C10	1.428717
C8	C11	1.444757
C10	C13	1.488943
C11	C12	1.499401
C12	C18	1.387027
C12	C16	1.389689
C13	H32	1.089463
C13	H30	1.090401
C13	H31	1.090126
C14	H34	1.092659
C14	H33	1.089141
C14	C19	1.515658
C15	H35	1.085588
C15	H36	1.088588
C15	H37	1.089399
C16	C17	1.395779
C17	C21	1.397380
C17	C23	1.496021
C18	H38	1.082540
C18	C22	1.381907
C19	C20	1.477439
C20	C24	1.395621
C20	C25	1.396010
C21	C22	1.383476
C22	H39	1.081286
C23	H40	1.090632
C23	H42	1.090884
C23	H41	1.085467
C24	H43	1.082378
C24	C27	1.383633
C25	C28	1.381950
C25	H44	1.082295
C26	C29	1.496648
C26	C27	1.393909
C26	C28	1.395286
C27	H45	1.083248
C28	H46	1.083324
C29	H47	1.089490
C29	H48	1.092571
C29	H49	1.089860

Solvation input


CPCM Dielectric	-0.03229771Eh
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	-2106.09459326	Eh
Nuclear Repulsion	3091.97584261	Eh
Electronic Energy	-5198.07043587	Eh
One Electron Energy	-9036.52410333	Eh
Two Electron Energy	3838.45366746	Eh
Potential Energy	-4205.80741342	Eh
Kinetic Energy	2099.71282016	Eh
Virial Ratio	2.00303936
Dispersion correction	-0.028290445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.70745	-6.06747	-0.36001
y	-21.20711	19.35587	-1.85125
z	8.24720	-7.80890	0.43830
μ [Debye]			4.92140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09459326	Eh
Final Single Point Energy	-2106.12288371
CPCM Dielectric	-0.03229771	Eh
Nuclear Repulsion	3091.97584261	Eh
Dispersion correction	-0.028290445	Eh

Report data

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