benzofenap_CONF235_water

Title:	benzofenap_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377280
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_CONF235_water
Cl	0.490841	2.521303	-2.264045
Cl	-4.256608	0.067457	-1.422888
O	1.899443	-0.539176	-1.311436
O	0.930797	2.828324	1.579399
O	1.916049	-1.694705	1.167546
N	3.891253	0.294656	-0.662856
N	4.492731	1.268924	0.047979
C	2.250910	1.426340	0.264342
C	2.563368	0.340952	-0.567833
C	3.531699	1.944287	0.623744
C	0.994480	1.986850	0.693582
C	-0.296821	1.521785	0.099392
C	3.858078	3.103121	1.494347
C	0.786054	-1.297773	-0.879683
C	4.667299	-0.677535	-1.398181
C	-0.642657	1.705010	-1.236248
C	-1.863497	1.274649	-1.760458
C	-1.216899	0.938155	0.960146
C	0.877745	-1.789131	0.546201
C	-0.350563	-2.357056	1.136358
C	-2.731959	0.656609	-0.855750
C	-2.434863	0.493006	0.485035
C	-2.254111	1.438929	-3.194638
C	-1.442582	-2.738422	0.355877
C	-0.440466	-2.473423	2.523630
C	-2.695116	-3.327120	2.338181
C	-2.592972	-3.223589	0.951538
C	-1.600831	-2.940766	3.112562
C	-3.938887	-3.859894	2.977441
H	3.367976	4.015002	1.154130
H	3.548048	2.933272	2.525045
H	4.933683	3.274454	1.489300
H	-0.142548	-0.753279	-1.042987
H	0.755723	-2.166979	-1.542583
H	4.512273	-0.580281	-2.471385
H	5.715020	-0.500737	-1.178640
H	4.410142	-1.688754	-1.087759
H	-0.970285	0.803564	2.004871
H	-3.139787	0.016966	1.152057
H	-1.460979	1.874043	-3.793891
H	-2.510492	0.475922	-3.636492
H	-3.130983	2.080778	-3.288027
H	-1.411687	-2.665852	-0.723699
H	0.389242	-2.172909	3.149816
H	-3.429452	-3.517804	0.329877
H	-1.661636	-3.002937	4.192037
H	-4.075896	-3.461106	3.981860
H	-4.825072	-3.623009	2.389421
H	-3.889975	-4.947904	3.064478

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	1.734220
Cl2	C21	1.730116
O3	C9	1.329800
O3	C14	1.414749
O4	C11	1.223440
O5	C19	1.213697
N6	C9	1.332085
N6	C15	1.445028
N6	N7	1.347687
N7	C10	1.308130
C8	C9	1.402930
C8	C11	1.441192
C8	C10	1.427536
C10	C13	1.485722
C11	C12	1.495595
C12	C18	1.388548
C12	C16	1.391800
C13	H31	1.089636
C13	H32	1.089177
C13	H30	1.089713
C14	H33	1.088781
C14	C19	1.510955
C14	H34	1.093561
C15	H35	1.088696
C15	H36	1.084977
C15	H37	1.088603
C16	C17	1.396588
C17	C23	1.495473
C17	C21	1.398105
C18	H38	1.081843
C18	C22	1.381059
C19	C20	1.476335
C20	C25	1.395044
C20	C24	1.395384
C21	C22	1.383017
C22	H39	1.080949
C23	H40	1.085121
C23	H42	1.090686
C23	H41	1.090114
C24	C27	1.383328
C24	H43	1.082453
C25	C28	1.382641
C25	H44	1.082050
C26	C27	1.394249
C26	C28	1.395133
C26	C29	1.496485
C27	H45	1.082924
C28	H46	1.082972
C29	H49	1.092581
C29	H47	1.089340
C29	H48	1.089590

Solvation input


CPCM Dielectric	-0.04572982Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08092930	Eh
Nuclear Repulsion	3225.52879004	Eh
Electronic Energy	-5331.60971935	Eh
One Electron Energy	-9302.00265497	Eh
Two Electron Energy	3970.39293562	Eh
Potential Energy	-4205.78729579	Eh
Kinetic Energy	2099.70636649	Eh
Virial Ratio	2.00303593
Dispersion correction	-0.032761046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44925	-5.05618	-2.60693
y	-16.78943	13.64388	-3.14555
z	11.42772	-12.85597	-1.42825
μ [Debye]			11.00057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0809293	Eh
Final Single Point Energy	-2106.11369035
CPCM Dielectric	-0.04572982	Eh
Nuclear Repulsion	3225.52879004	Eh
Dispersion correction	-0.032761046	Eh

Report data

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