benzofenap_CONF281_octanol

Title:	benzofenap_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377351
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_CONF281_octanol
Cl	0.782493	2.845851	-1.921894
Cl	-4.395895	1.316233	-1.986048
O	1.379635	-0.473067	-1.321895
O	0.761489	2.373868	2.062311
O	2.045898	-2.407119	0.429863
N	3.500955	0.129579	-0.729133
N	4.201911	0.921392	0.104803
C	1.993406	1.172193	0.483232
C	2.188490	0.239779	-0.539790
C	3.320291	1.538208	0.851643
C	0.789182	1.793817	0.990158
C	-0.475371	1.728385	0.189665
C	3.760470	2.512187	1.883501
C	0.345941	-1.243509	-0.740565
C	4.172404	-0.728269	-1.676738
C	-0.584662	2.126520	-1.138168
C	-1.773526	2.027616	-1.869743
C	-1.618498	1.264309	0.834562
C	0.855675	-2.234940	0.283100
C	-0.147590	-2.954989	1.096536
C	-2.871769	1.507606	-1.184450
C	-2.810013	1.139189	0.151250
C	-1.828637	2.476727	-3.295510
C	-1.520899	-2.807169	0.896893
C	0.293279	-3.803769	2.113384
C	-1.988240	-4.327447	2.717870
C	-2.423952	-3.485796	1.696774
C	-0.614242	-4.473990	2.910851
C	-2.966150	-5.072611	3.570148
H	4.843754	2.622347	1.849290
H	3.315232	3.495076	1.724930
H	3.483540	2.190489	2.886912
H	-0.421616	-0.608998	-0.298695
H	-0.124062	-1.783729	-1.565750
H	3.911280	-0.461885	-2.699688
H	5.241675	-0.595658	-1.542928
H	3.920566	-1.772971	-1.502195
H	-1.565856	0.960638	1.871778
H	-3.686026	0.754231	0.654413
H	-2.788285	2.263645	-3.756759
H	-1.658378	3.551464	-3.373740
H	-1.061163	1.983234	-3.892077
H	-1.909968	-2.164458	0.117789
H	1.352483	-3.933293	2.292763
H	-3.485399	-3.353434	1.526733
H	-0.251239	-5.118249	3.702397
H	-2.568437	-5.259491	4.567145
H	-3.905642	-4.530486	3.673182
H	-3.199946	-6.043911	3.127909

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	1.732275
Cl2	C21	1.732669
O3	C14	1.414231
O3	C9	1.331947
O4	C11	1.219319
O5	C19	1.211534
N6	C9	1.330624
N6	N7	1.346758
N6	C15	1.443850
N7	C10	1.309766
C8	C11	1.446909
C8	C9	1.397865
C8	C10	1.424892
C10	C13	1.485639
C11	C12	1.498054
C12	C18	1.392120
C12	C16	1.390538
C13	H32	1.089501
C13	H30	1.089408
C13	H31	1.090620
C14	C19	1.513491
C14	H34	1.092552
C14	H33	1.089494
C15	H37	1.088710
C15	H36	1.085740
C15	H35	1.088840
C16	C17	1.399422
C17	C21	1.395054
C17	C23	1.495844
C18	H38	1.082037
C18	C22	1.379231
C19	C20	1.478746
C20	C25	1.395985
C20	C24	1.395595
C21	C22	1.386953
C22	H39	1.081094
C23	H41	1.090948
C23	H42	1.090158
C23	H40	1.085854
C24	H43	1.082338
C24	C27	1.384142
C25	H44	1.082066
C25	C28	1.381573
C26	C29	1.495980
C26	C28	1.395201
C26	C27	1.393147
C27	H45	1.083099
C28	H46	1.083229
C29	H47	1.089542
C29	H48	1.089569
C29	H49	1.092547

Solvation input


CPCM Dielectric	-0.03604232Eh
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	-2106.09322891	Eh
Nuclear Repulsion	3146.37654866	Eh
Electronic Energy	-5252.46977757	Eh
One Electron Energy	-9143.63933110	Eh
Two Electron Energy	3891.16955354	Eh
Potential Energy	-4205.80892526	Eh
Kinetic Energy	2099.71569635	Eh
Virial Ratio	2.00303733
Dispersion correction	-0.029358103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.45675	-7.03959	-2.58284
y	-22.17421	19.88739	-2.28681
z	13.90615	-14.89506	-0.98891
μ [Debye]			9.12167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09322891	Eh
Final Single Point Energy	-2106.12258701
CPCM Dielectric	-0.03604232	Eh
Nuclear Repulsion	3146.37654866	Eh
Dispersion correction	-0.029358103	Eh

Report data

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