benzofenap_CONF121_water

Title:	benzofenap_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377306
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_CONF121_water
Cl	0.312585	1.228455	-2.199486
Cl	-4.299842	0.292304	0.426790
O	2.859434	-0.836293	0.795215
O	1.485349	3.307602	1.015851
O	1.141483	-1.805451	-0.960119
N	4.140889	0.193289	-0.752710
N	4.379515	1.370656	-1.352778
C	2.541416	1.527731	-0.051844
C	3.058874	0.236800	0.033729
C	3.444045	2.185734	-0.934212
C	1.378802	2.197643	0.523635
C	0.006327	1.602819	0.460243
C	3.364627	3.580835	-1.441381
C	1.581803	-1.175111	1.277483
C	5.031807	-0.928834	-0.929714
C	-0.580760	1.153543	-0.718506
C	-1.908397	0.713873	-0.788236
C	-0.773539	1.636277	1.613591
C	0.707751	-1.734123	0.171489
C	-0.643861	-2.195768	0.534360
C	-2.634792	0.763668	0.399402
C	-2.082653	1.207018	1.592481
C	-2.492402	0.250870	-2.085193
C	-1.142951	-2.069672	1.830934
C	-1.457357	-2.766493	-0.447148
C	-3.245329	-3.049160	1.153624
C	-2.425832	-2.492170	2.132025
C	-2.736392	-3.185999	-0.139045
C	-4.650650	-3.448948	1.470768
H	4.164726	3.766291	-2.156095
H	2.414405	3.763796	-1.946950
H	3.453449	4.313486	-0.640193
H	1.746400	-1.952453	2.026467
H	1.103732	-0.340112	1.793559
H	4.466930	-1.838596	-1.119599
H	5.659348	-0.724534	-1.791238
H	5.668308	-1.077002	-0.058214
H	-0.343383	1.991006	2.540907
H	-2.676971	1.228724	2.495098
H	-3.453690	-0.234785	-1.948606
H	-2.639475	1.091319	-2.766214
H	-1.832558	-0.458509	-2.582758
H	-0.543439	-1.637186	2.621225
H	-1.086881	-2.884359	-1.457087
H	-2.798158	-2.382423	3.142968
H	-3.354267	-3.626900	-0.911757
H	-5.325741	-2.605528	1.308097
H	-4.993166	-4.264378	0.834813
H	-4.758727	-3.753443	2.511039

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	1.731178
Cl2	C21	1.730701
O3	C9	1.330852
O3	C14	1.407026
O4	C11	1.218867
O5	C19	1.213980
N6	C9	1.338333
N6	C15	1.443685
N6	N7	1.342839
N7	C10	1.309448
C8	C11	1.460010
C8	C10	1.423475
C8	C9	1.393409
C10	C13	1.486551
C11	C12	1.497171
C12	C16	1.391391
C12	C18	1.392667
C13	H32	1.089298
C13	H31	1.091786
C13	H30	1.088746
C14	H33	1.091939
C14	H34	1.091838
C14	C19	1.516471
C15	H36	1.085251
C15	H37	1.089311
C15	H35	1.087570
C16	C17	1.400283
C17	C23	1.495838
C17	C21	1.393059
C18	C22	1.377856
C18	H38	1.082027
C19	C20	1.473651
C20	C24	1.395025
C20	C25	1.396732
C21	C22	1.387391
C22	H39	1.080927
C23	H42	1.089121
C23	H41	1.091684
C23	H40	1.085629
C24	H43	1.082136
C24	C27	1.383815
C25	H44	1.082184
C25	C28	1.380885
C26	C29	1.495105
C26	C27	1.392509
C26	C28	1.395971
C27	H45	1.082902
C28	H46	1.083165
C29	H47	1.092505
C29	H49	1.089294
C29	H48	1.089349

Solvation input


CPCM Dielectric	-0.04584698Eh
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	-2106.07908624	Eh
Nuclear Repulsion	3296.53449797	Eh
Electronic Energy	-5402.61358421	Eh
One Electron Energy	-9444.40794084	Eh
Two Electron Energy	4041.79435663	Eh
Potential Energy	-4205.78828241	Eh
Kinetic Energy	2099.70919617	Eh
Virial Ratio	2.00303370
Dispersion correction	-0.035989964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94402	-3.21721	-2.27319
y	-13.03493	10.42993	-2.60500
z	4.48965	-2.53299	1.95666
μ [Debye]			10.09767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.07908624	Eh
Final Single Point Energy	-2106.1150762
CPCM Dielectric	-0.04584698	Eh
Nuclear Repulsion	3296.53449797	Eh
Dispersion correction	-0.035989964	Eh

Report data

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