benzofenap_CONF275_octanol

Title:	benzofenap_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377355
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_CONF275_octanol
Cl	0.915417	3.435940	0.074757
Cl	-4.290613	2.289969	0.935657
O	1.353167	0.278883	1.110491
O	0.777044	1.182718	-3.221835
O	1.955579	-2.342969	0.859335
N	3.487367	0.340832	0.285726
N	4.197942	0.567933	-0.833038
C	1.996566	0.755745	-1.273615
C	2.176654	0.432838	0.073997
C	3.326577	0.799112	-1.782963
C	0.809479	1.145341	-2.003807
C	-0.434171	1.510321	-1.250713
C	3.784162	1.093489	-3.165551
C	0.294111	-0.656903	1.032780
C	4.153129	0.070307	1.536954
C	-0.490736	2.481098	-0.257667
C	-1.656172	2.768856	0.460638
C	-1.607575	0.844742	-1.590732
C	0.772565	-2.088611	0.912554
C	-0.260608	-3.147095	0.853595
C	-2.789369	2.034376	0.109685
C	-2.780036	1.092074	-0.907794
C	-1.652636	3.819461	1.525713
C	0.144141	-4.482128	0.805431
C	-1.627462	-2.862138	0.836608
C	-2.156592	-5.219198	0.721837
C	-0.790059	-5.498627	0.741668
C	-2.556942	-3.885108	0.769329
C	-3.168247	-6.321314	0.676452
H	4.872493	1.117694	-3.196621
H	3.442610	0.336087	-3.871851
H	3.413469	2.055470	-3.520454
H	-0.279011	-0.534044	1.953444
H	-0.380850	-0.434435	0.204896
H	3.943053	0.849718	2.267721
H	3.849297	-0.891340	1.942496
H	5.221055	0.051220	1.344300
H	-1.593284	0.098839	-2.374963
H	-3.682388	0.553795	-1.163511
H	-1.454227	4.804736	1.100827
H	-2.600208	3.875552	2.052509
H	-0.876764	3.624386	2.266405
H	1.197909	-4.728810	0.816192
H	-1.990205	-1.842606	0.868640
H	-0.454162	-6.527892	0.702753
H	-3.612436	-3.641715	0.750003
H	-2.755524	-7.228395	0.236118
H	-3.508385	-6.574696	1.683293
H	-4.049727	-6.034079	0.103260

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	1.731905
Cl2	C21	1.732423
O3	C14	1.415392
O3	C9	1.332724
O4	C11	1.219033
O5	C19	1.211219
N6	C9	1.330888
N6	N7	1.344665
N6	C15	1.442912
N7	C10	1.309610
C8	C10	1.424867
C8	C9	1.397411
C8	C11	1.447115
C10	C13	1.485797
C11	C12	1.499008
C12	C18	1.391217
C12	C16	1.389873
C13	H32	1.090310
C13	H30	1.089043
C13	H31	1.090493
C14	H34	1.091080
C14	H33	1.091414
C14	C19	1.514318
C15	H36	1.086988
C15	H37	1.085332
C15	H35	1.088868
C16	C17	1.398931
C17	C23	1.496051
C17	C21	1.395265
C18	C22	1.379218
C18	H38	1.082402
C19	C20	1.480308
C20	C24	1.395871
C20	C25	1.396345
C21	C22	1.386825
C22	H39	1.081376
C23	H40	1.091174
C23	H42	1.090255
C23	H41	1.085612
C24	H43	1.082310
C24	C27	1.382051
C25	C28	1.383809
C25	H44	1.082614
C26	C27	1.394950
C26	C29	1.496718
C26	C28	1.393676
C27	H45	1.083387
C28	H46	1.083366
C29	H49	1.089982
C29	H47	1.089509
C29	H48	1.092532

Solvation input


CPCM Dielectric	-0.03577806Eh
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	-2106.09425490	Eh
Nuclear Repulsion	3125.68834883	Eh
Electronic Energy	-5231.78260372	Eh
One Electron Energy	-9102.12263682	Eh
Two Electron Energy	3870.34003310	Eh
Potential Energy	-4205.80341127	Eh
Kinetic Energy	2099.70915638	Eh
Virial Ratio	2.00304094
Dispersion correction	-0.028789824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.49668	-6.08986	-2.59318
y	-27.32886	25.82985	-1.49901
z	2.59741	-0.37235	2.22506
μ [Debye]			9.48419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0942549	Eh
Final Single Point Energy	-2106.12304472
CPCM Dielectric	-0.03577806	Eh
Nuclear Repulsion	3125.68834883	Eh
Dispersion correction	-0.028789824	Eh

Report data

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