benzofenap_CONF99_octanol

Title:	benzofenap_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377311
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_CONF99_octanol
Cl	0.311852	2.804266	-2.705029
Cl	-3.728147	5.224885	-0.031680
O	2.296905	-1.613258	-1.015066
O	-0.547933	-0.377579	-1.429217
O	2.177395	-2.559580	1.497663
N	3.370081	0.045499	0.117044
N	3.201162	1.270015	0.648027
C	1.258434	0.549404	-0.238938
C	2.247159	-0.435048	-0.405933
C	1.946924	1.590577	0.456738
C	-0.069027	0.548364	-0.794625
C	-0.934570	1.758515	-0.584383
C	1.453107	2.898376	0.967727
C	1.342019	-2.616922	-0.722207
C	4.661089	-0.597490	0.145859
C	-0.877097	2.849483	-1.440867
C	-1.715455	3.957176	-1.311402
C	-1.873861	1.749016	0.433972
C	1.397744	-3.067687	0.721303
C	0.456495	-4.130794	1.135510
C	-2.637947	3.898897	-0.264520
C	-2.727766	2.823428	0.601738
C	-1.661842	5.147501	-2.216213
C	0.485697	-4.585432	2.454676
C	-0.461915	-4.699309	0.251417
C	-1.302454	-6.146187	1.996536
C	-0.380150	-5.577101	2.875030
C	-1.326220	-5.691450	0.679525
C	-2.262233	-7.195552	2.462757
H	1.209991	3.592123	0.162744
H	0.562361	2.785593	1.584664
H	2.229047	3.361480	1.576149
H	0.334153	-2.287295	-0.975226
H	1.591642	-3.453145	-1.376819
H	5.083603	-0.676024	-0.854739
H	5.319985	0.010220	0.757958
H	4.589525	-1.591001	0.582467
H	-1.932975	0.903513	1.107240
H	-3.459532	2.820242	1.397952
H	-1.466324	6.057990	-1.648539
H	-0.886713	5.060069	-2.971096
H	-2.611808	5.287178	-2.733612
H	1.191842	-4.161239	3.156662
H	-0.518196	-4.376689	-0.780274
H	-0.340523	-5.917847	3.902590
H	-2.030851	-6.119916	-0.022993
H	-3.206661	-6.741702	2.771942
H	-2.492529	-7.909773	1.672671
H	-1.872071	-7.745493	3.318328

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	1.736016
Cl2	C21	1.732338
O3	C9	1.327289
O3	C14	1.415950
O4	C11	1.220421
O5	C19	1.211925
N6	C9	1.328678
N6	N7	1.345331
N6	C15	1.442556
N7	C10	1.308612
C8	C9	1.405208
C8	C10	1.428994
C8	C11	1.439077
C10	C13	1.488389
C11	C12	1.502608
C12	C18	1.385426
C12	C16	1.388193
C13	H32	1.089369
C13	H31	1.089385
C13	H30	1.090132
C14	H33	1.090168
C14	H34	1.090916
C14	C19	1.513280
C15	H37	1.087572
C15	H35	1.088982
C15	H36	1.085413
C16	C17	1.395202
C17	C21	1.396549
C17	C23	1.496139
C18	C22	1.382628
C18	H38	1.082432
C19	C20	1.479092
C20	C24	1.395617
C20	C25	1.395818
C21	C22	1.383873
C22	H39	1.081410
C23	H40	1.090629
C23	H42	1.090709
C23	H41	1.085503
C24	H43	1.082296
C24	C27	1.381954
C25	H44	1.082422
C25	C28	1.383706
C26	C27	1.395083
C26	C29	1.496564
C26	C28	1.393509
C27	H45	1.083309
C28	H46	1.083337
C29	H48	1.089671
C29	H49	1.089341
C29	H47	1.092483

Solvation input


CPCM Dielectric	-0.03187712Eh
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	-2106.09634875	Eh
Nuclear Repulsion	2998.92117166	Eh
Electronic Energy	-5105.01752041	Eh
One Electron Energy	-8850.00208469	Eh
Two Electron Energy	3744.98456428	Eh
Potential Energy	-4205.81673466	Eh
Kinetic Energy	2099.72038591	Eh
Virial Ratio	2.00303658
Dispersion correction	-0.026634352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92231	-6.68951	-0.76720
y	-30.82691	29.01017	-1.81674
z	13.79217	-13.27227	0.51991
μ [Debye]			5.18392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09634875	Eh
Final Single Point Energy	-2106.1229831
CPCM Dielectric	-0.03187712	Eh
Nuclear Repulsion	2998.92117166	Eh
Dispersion correction	-0.026634352	Eh

Report data

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