benzofenap_CONF10_water

Title:	benzofenap_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377310
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_CONF10_water
Cl	-0.771348	0.098559	-1.141760
Cl	-3.769925	4.454372	-0.028401
O	3.246117	-1.271107	0.881391
O	0.813465	0.274927	2.326681
O	1.857841	-2.174672	-1.222564
N	3.896231	0.339761	-0.586430
N	3.549572	1.535613	-1.102473
C	1.983936	0.853730	0.369925
C	3.002627	-0.103354	0.294061
C	2.398164	1.850474	-0.562757
C	0.854815	0.886604	1.269114
C	-0.308396	1.760269	0.911721
C	1.742602	3.135124	-0.927051
C	2.180033	-2.170311	1.124002
C	5.091160	-0.345210	-1.021267
C	-1.124258	1.500500	-0.184380
C	-2.216638	2.301941	-0.518162
C	-0.607121	2.838252	1.731825
C	1.419170	-2.509573	-0.141683
C	0.149479	-3.249192	-0.002891
C	-2.446473	3.394707	0.320394
C	-1.670200	3.669041	1.432579
C	-3.109478	2.042903	-1.690014
C	-0.327300	-3.685740	1.233821
C	-0.617359	-3.499163	-1.142971
C	-2.311987	-4.590339	0.191529
C	-1.538981	-4.348299	1.325084
C	-1.829006	-4.155021	-1.043322
C	-3.614674	-5.318829	0.292453
H	0.820487	2.975967	-1.487011
H	1.492815	3.730102	-0.049432
H	2.411721	3.722655	-1.553713
H	2.643760	-3.081977	1.508385
H	1.518444	-1.789974	1.900356
H	5.831623	-0.394995	-0.225071
H	4.853605	-1.353449	-1.354065
H	5.509660	0.209275	-1.854768
H	0.009847	3.046835	2.595634
H	-1.891759	4.519780	2.061532
H	-4.139006	1.886117	-1.366608
H	-3.110783	2.895334	-2.369960
H	-2.807128	1.169835	-2.259188
H	0.233858	-3.515385	2.142919
H	-0.273359	-3.169071	-2.114053
H	-1.893450	-4.674572	2.294851
H	-2.415705	-4.328706	-1.936912
H	-4.105198	-5.132155	1.247093
H	-4.296794	-5.032694	-0.506939
H	-3.458129	-6.396909	0.215069

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	1.733944
Cl2	C21	1.730917
O3	C9	1.329621
O3	C14	1.415614
O4	C11	1.222418
O5	C19	1.213629
N6	N7	1.347789
N6	C9	1.330467
N6	C15	1.444342
N7	C10	1.310027
C8	C10	1.426527
C8	C11	1.443792
C8	C9	1.399820
C10	C13	1.487547
C11	C12	1.498025
C12	C18	1.387031
C12	C16	1.390880
C13	H32	1.088861
C13	H30	1.090496
C13	H31	1.089315
C14	H33	1.092670
C14	H34	1.088615
C14	C19	1.515246
C15	H37	1.085044
C15	H36	1.087995
C15	H35	1.088436
C16	C17	1.395354
C17	C23	1.495828
C17	C21	1.396473
C18	C22	1.381990
C18	H38	1.081814
C19	C20	1.475945
C20	C25	1.396534
C20	C24	1.395474
C21	C22	1.383768
C22	H39	1.080938
C23	H42	1.085183
C23	H41	1.090398
C23	H40	1.090459
C24	C27	1.384010
C24	H43	1.081840
C25	H44	1.081803
C25	C28	1.381365
C26	C28	1.395575
C26	C29	1.495953
C26	C27	1.393222
C27	H45	1.082844
C28	H46	1.082998
C29	H49	1.092131
C29	H47	1.089403
C29	H48	1.089123

Solvation input


CPCM Dielectric	-0.03968780Eh
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	-2106.08531228	Eh
Nuclear Repulsion	3151.50380545	Eh
Electronic Energy	-5257.58911773	Eh
One Electron Energy	-9155.73837883	Eh
Two Electron Energy	3898.14926110	Eh
Potential Energy	-4205.80854623	Eh
Kinetic Energy	2099.72323395	Eh
Virial Ratio	2.00302996
Dispersion correction	-0.029586980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.34623	-4.40778	-1.06155
y	-20.14325	18.86295	-1.28029
z	-1.42861	1.96503	0.53642
μ [Debye]			4.44182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08531228	Eh
Final Single Point Energy	-2106.11489926
CPCM Dielectric	-0.0396878	Eh
Nuclear Repulsion	3151.50380545	Eh
Dispersion correction	-0.029586980	Eh

Report data

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