benzofenap_CONF373_water

Title:	benzofenap_CONF373_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377258
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_CONF373_water
Cl	-0.426959	1.765033	-2.481191
Cl	-4.171711	2.758132	1.286146
O	0.436569	-0.420118	-0.122843
O	2.231404	3.574766	-0.294946
O	1.213159	-1.761578	2.918087
N	2.520386	-0.876225	-1.035271
N	3.644530	-0.256369	-1.444675
C	2.190676	1.260508	-0.640819
C	1.631059	-0.013613	-0.546575
C	3.472021	1.022298	-1.207127
C	1.591125	2.535005	-0.326307
C	0.132680	2.576603	0.018360
C	4.525910	2.007649	-1.554985
C	0.194030	-0.389561	1.287000
C	2.408436	-2.314716	-1.126133
C	-0.876104	2.209781	-0.866204
C	-2.228410	2.227111	-0.519371
C	-0.218744	3.031075	1.281707
C	0.504837	-1.731263	1.931232
C	-0.068318	-2.959813	1.345758
C	-2.520280	2.673535	0.771787
C	-1.544802	3.077347	1.666629
C	-3.315904	1.822347	-1.463616
C	0.473069	-4.194687	1.704936
C	-1.143527	-2.932556	0.454399
C	-1.109930	-5.345877	0.287175
C	-0.037304	-5.366709	1.177515
C	-1.656174	-4.109951	-0.059170
C	-1.678302	-6.611976	-0.272192
H	4.146533	2.777209	-2.227569
H	4.907224	2.513473	-0.668017
H	5.359681	1.508782	-2.045843
H	0.790707	0.381376	1.776279
H	-0.861760	-0.143961	1.423205
H	3.003811	-2.650232	-1.969936
H	2.773133	-2.793631	-0.218850
H	1.374695	-2.602177	-1.293521
H	0.550917	3.330719	1.980658
H	-1.813781	3.423354	2.654678
H	-3.798411	2.698578	-1.900393
H	-2.942561	1.211051	-2.279676
H	-4.086242	1.248658	-0.951826
H	1.310051	-4.243058	2.389112
H	-1.607199	-1.999407	0.163403
H	0.405699	-6.314331	1.457936
H	-2.494580	-4.069481	-0.744031
H	-1.813508	-6.543310	-1.351799
H	-1.038618	-7.467610	-0.062289
H	-2.659920	-6.818899	0.158737

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	1.734277
Cl2	C21	1.731747
O3	C14	1.430880
O3	C9	1.331015
O4	C11	1.221492
O5	C19	1.215122
N6	N7	1.347417
N6	C15	1.445699
N6	C9	1.331851
N7	C10	1.311937
C8	C11	1.443164
C8	C9	1.394789
C8	C10	1.421019
C10	C13	1.484117
C11	C12	1.499196
C12	C18	1.387836
C12	C16	1.390919
C13	H31	1.089941
C13	H32	1.088570
C13	H30	1.090192
C14	C19	1.520460
C14	H33	1.090762
C14	H34	1.092503
C15	H37	1.085943
C15	H35	1.085839
C15	H36	1.088819
C16	C17	1.396182
C17	C21	1.396987
C17	C23	1.496020
C18	C22	1.381570
C18	H38	1.081988
C19	C20	1.476693
C20	C25	1.396903
C20	C24	1.395357
C21	C22	1.383967
C22	H39	1.080885
C23	H41	1.085828
C23	H40	1.091498
C23	H42	1.088333
C24	H43	1.082116
C24	C27	1.382855
C25	H44	1.081868
C25	C28	1.383047
C26	C27	1.394154
C26	C29	1.496310
C26	C28	1.394937
C27	H45	1.082994
C28	H46	1.083327
C29	H48	1.088744
C29	H47	1.090205
C29	H49	1.091829

Solvation input


CPCM Dielectric	-0.04407669Eh
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	-2106.08246692	Eh
Nuclear Repulsion	3137.97742198	Eh
Electronic Energy	-5244.05988890	Eh
One Electron Energy	-9125.83882491	Eh
Two Electron Energy	3881.77893602	Eh
Potential Energy	-4205.78962500	Eh
Kinetic Energy	2099.70715808	Eh
Virial Ratio	2.00303628
Dispersion correction	-0.030051973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83928	-10.21678	-2.37749
y	-31.02638	28.09546	-2.93092
z	-1.82775	1.50620	-0.32154
μ [Debye]			9.62739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08246692	Eh
Final Single Point Energy	-2106.11251889
CPCM Dielectric	-0.04407669	Eh
Nuclear Repulsion	3137.97742198	Eh
Dispersion correction	-0.030051973	Eh

Report data

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