benzofenap_CONF293_octanol

Title:	benzofenap_CONF293_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377347
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_CONF293_octanol
Cl	0.821315	2.823632	-2.051853
Cl	-4.399136	1.469440	-1.808055
O	1.219340	-0.445069	-1.225101
O	0.963531	2.705593	1.916727
O	1.953311	-2.436330	0.440825
N	3.412116	0.030897	-0.770454
N	4.204852	0.821177	-0.024817
C	2.042382	1.259844	0.428902
C	2.121297	0.246483	-0.529150
C	3.407251	1.550900	0.714613
C	0.905786	2.011117	0.916594
C	-0.397293	1.930571	0.179023
C	3.963685	2.546009	1.667479
C	0.209164	-1.162215	-0.539682
C	3.979183	-0.901497	-1.714903
C	-0.543716	2.205108	-1.178769
C	-1.762266	2.063225	-1.847637
C	-1.522919	1.574840	0.913032
C	0.759550	-2.247652	0.361091
C	-0.212029	-3.043269	1.143961
C	-2.847625	1.661666	-1.065301
C	-2.749261	1.428925	0.295532
C	-1.935677	2.337980	-3.308391
C	-1.589302	-2.825970	1.077949
C	0.266939	-4.049324	1.985353
C	-1.982256	-4.592779	2.682885
C	-2.457105	-3.592710	1.836638
C	-0.605042	-4.810094	2.739825
C	-2.920273	-5.392871	3.531140
H	3.590091	3.550879	1.468671
H	3.703740	2.303719	2.698307
H	5.049740	2.566813	1.589022
H	-0.429186	-0.498510	0.045438
H	-0.417580	-1.606877	-1.315152
H	3.662725	-0.669446	-2.730471
H	5.059445	-0.812494	-1.657655
H	3.695616	-1.923737	-1.476750
H	-1.431384	1.376368	1.973091
H	-3.617933	1.133643	0.867867
H	-2.479545	1.529155	-3.794875
H	-2.506372	3.254792	-3.467722
H	-0.987467	2.447224	-3.825179
H	-2.008127	-2.060547	0.436771
H	1.330391	-4.239664	2.049471
H	-3.522675	-3.409115	1.769882
H	-0.212152	-5.587378	3.384298
H	-3.899633	-5.495058	3.064487
H	-2.530525	-6.390898	3.729923
H	-3.072271	-4.907388	4.498137

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	1.734404
Cl2	C21	1.730844
O3	C14	1.415822
O3	C9	1.332711
O4	C11	1.218974
O5	C19	1.211207
N6	C9	1.330759
N6	N7	1.344971
N6	C15	1.443228
N7	C10	1.309740
C8	C11	1.447102
C8	C9	1.396779
C8	C10	1.424504
C10	C13	1.485872
C11	C12	1.499504
C12	C18	1.390089
C12	C16	1.392986
C13	H31	1.090359
C13	H32	1.089084
C13	H30	1.090349
C14	C19	1.514097
C14	H33	1.091036
C14	H34	1.091735
C15	H37	1.087245
C15	H36	1.085433
C15	H35	1.088748
C16	C17	1.397276
C17	C23	1.496450
C17	C21	1.396891
C18	H38	1.082356
C18	C22	1.380765
C19	C20	1.479817
C20	C25	1.396244
C20	C24	1.395872
C21	C22	1.384092
C22	H39	1.081365
C23	H42	1.085406
C23	H41	1.091615
C23	H40	1.089338
C24	H43	1.082772
C24	C27	1.384406
C25	H44	1.082253
C25	C28	1.381430
C26	C29	1.496516
C26	C28	1.395416
C26	C27	1.393468
C27	H45	1.083330
C28	H46	1.083457
C29	H48	1.089714
C29	H49	1.092648
C29	H47	1.089657

Solvation input


CPCM Dielectric	-0.03598363Eh
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	-2106.09383205	Eh
Nuclear Repulsion	3128.86353234	Eh
Electronic Energy	-5234.95736439	Eh
One Electron Energy	-9108.56992705	Eh
Two Electron Energy	3873.61256266	Eh
Potential Energy	-4205.80276374	Eh
Kinetic Energy	2099.70893169	Eh
Virial Ratio	2.00304085
Dispersion correction	-0.028835211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00107	-6.76019	-2.75912
y	-23.99612	21.58607	-2.41005
z	13.80893	-14.51205	-0.70312
μ [Debye]			9.48179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09383205	Eh
Final Single Point Energy	-2106.12266726
CPCM Dielectric	-0.03598363	Eh
Nuclear Repulsion	3128.86353234	Eh
Dispersion correction	-0.028835211	Eh

Report data

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