benzofenap_CONF281_water

Title:	benzofenap_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377268
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_water
Cl	0.779782	2.835479	-1.901498
Cl	-4.386128	1.274606	-1.965080
O	1.401744	-0.486825	-1.329274
O	0.770503	2.330059	2.084978
O	2.047112	-2.397881	0.453027
N	3.515946	0.149475	-0.750149
N	4.212538	0.950435	0.079986
C	2.003952	1.161781	0.481461
C	2.203662	0.236644	-0.547117
C	3.327727	1.549225	0.837859
C	0.796988	1.763317	1.002454
C	-0.469004	1.700489	0.207702
C	3.757740	2.530267	1.866649
C	0.358904	-1.250807	-0.750355
C	4.190770	-0.707040	-1.697993
C	-0.581393	2.105494	-1.117978
C	-1.770399	2.002420	-1.847536
C	-1.607033	1.224146	0.852417
C	0.856117	-2.225573	0.294041
C	-0.154356	-2.936971	1.102783
C	-2.863508	1.469453	-1.163693
C	-2.798041	1.092769	0.169548
C	-1.831149	2.459822	-3.270595
C	-1.526221	-2.778834	0.896545
C	0.276660	-3.791731	2.119715
C	-2.010211	-4.304418	2.709472
C	-2.436425	-3.455446	1.690074
C	-0.637999	-4.459612	2.910465
C	-2.996665	-5.048923	3.552248
H	4.837392	2.663809	1.825131
H	3.290952	3.503575	1.712458
H	3.496320	2.201193	2.871923
H	-0.415664	-0.610653	-0.331604
H	-0.097850	-1.806437	-1.572225
H	3.916149	-0.453950	-2.719854
H	5.258800	-0.559030	-1.577312
H	3.957404	-1.753444	-1.512707
H	-1.548668	0.912249	1.886657
H	-3.670208	0.696103	0.669951
H	-2.792327	2.249968	-3.729245
H	-1.660091	3.534693	-3.340941
H	-1.065447	1.969905	-3.871770
H	-1.908179	-2.129482	0.119444
H	1.334285	-3.927375	2.302965
H	-3.496431	-3.316983	1.517199
H	-0.284247	-5.108907	3.701816
H	-2.605761	-5.239510	4.550926
H	-3.935152	-4.504432	3.647835
H	-3.228446	-6.017991	3.105032

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	1.731929
Cl2	C21	1.731635
O3	C14	1.416450
O3	C9	1.333510
O4	C11	1.222193
O5	C19	1.213852
N6	C9	1.330755
N6	N7	1.347554
N6	C15	1.444788
N7	C10	1.309890
C8	C11	1.445698
C8	C9	1.397761
C8	C10	1.424610
C10	C13	1.485181
C11	C12	1.496100
C12	C18	1.392002
C12	C16	1.390715
C13	H32	1.089590
C13	H30	1.088672
C13	H31	1.090410
C14	C19	1.512664
C14	H34	1.092163
C14	H33	1.088625
C15	H37	1.088004
C15	H36	1.084970
C15	H35	1.087967
C16	C17	1.398790
C17	C21	1.395200
C17	C23	1.495996
C18	H38	1.081822
C18	C22	1.379156
C19	C20	1.476891
C20	C25	1.396617
C20	C24	1.396265
C21	C22	1.386978
C22	H39	1.080936
C23	H41	1.090668
C23	H42	1.089830
C23	H40	1.085478
C24	H43	1.082329
C24	C27	1.384183
C25	H44	1.081920
C25	C28	1.381286
C26	C29	1.495878
C26	C28	1.395510
C26	C27	1.393407
C27	H45	1.082899
C28	H46	1.083033
C29	H47	1.089260
C29	H48	1.089204
C29	H49	1.092162

Solvation input


CPCM Dielectric	-0.04428735Eh
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	-2106.08348612	Eh
Nuclear Repulsion	3150.67916145	Eh
Electronic Energy	-5256.76264757	Eh
One Electron Energy	-9152.28964132	Eh
Two Electron Energy	3895.52699376	Eh
Potential Energy	-4205.79611604	Eh
Kinetic Energy	2099.71262992	Eh
Virial Ratio	2.00303416
Dispersion correction	-0.029519386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35448	-7.15253	-2.79805
y	-21.90883	19.53969	-2.36915
z	13.66704	-14.79669	-1.12965
μ [Debye]			9.75138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08348612	Eh
Final Single Point Energy	-2106.1130055
CPCM Dielectric	-0.04428735	Eh
Nuclear Repulsion	3150.67916145	Eh
Dispersion correction	-0.029519386	Eh

Report data

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