benzofenap_CONF363_water

Title:	benzofenap_CONF363_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377260
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_CONF363_water
Cl	-0.368409	1.592244	-2.628166
Cl	-4.288866	2.676974	0.932024
O	0.462785	-0.412029	-0.070927
O	2.148417	3.612159	-0.481531
O	1.066003	-1.538522	3.109657
N	2.607406	-0.873531	-0.829358
N	3.739157	-0.251737	-1.216317
C	2.196192	1.276504	-0.628085
C	1.667478	-0.004415	-0.463735
C	3.516688	1.035262	-1.095309
C	1.544671	2.550784	-0.447216
C	0.073235	2.570694	-0.162986
C	4.564335	2.023473	-1.452102
C	0.155114	-0.292393	1.321948
C	2.541906	-2.317543	-0.803817
C	-0.885619	2.134172	-1.066424
C	-2.255270	2.139965	-0.791008
C	-0.350098	3.082365	1.056983
C	0.439390	-1.584431	2.069462
C	-0.072506	-2.857724	1.525227
C	-2.620657	2.630040	0.463704
C	-1.692769	3.105276	1.377615
C	-3.237071	1.650162	-1.806894
C	-1.110675	-2.905143	0.593500
C	0.483553	-4.057230	1.972391
C	-1.024002	-5.322715	0.569269
C	-1.580248	-4.122006	0.130905
C	0.019513	-5.268048	1.493438
C	-1.555472	-6.634556	0.084338
H	4.215985	2.715020	-2.219398
H	4.859076	2.620034	-0.589322
H	5.448497	1.514190	-1.830582
H	0.724059	0.514416	1.786097
H	-0.907405	-0.047479	1.393254
H	2.863927	-2.706387	0.160791
H	1.528505	-2.651124	-1.006100
H	3.196411	-2.702816	-1.579903
H	0.376708	3.440314	1.773939
H	-2.014844	3.489512	2.335073
H	-3.004466	0.630077	-2.113001
H	-4.254960	1.655831	-1.429832
H	-3.214113	2.270619	-2.703402
H	-1.582404	-2.001341	0.231667
H	1.296519	-4.047640	2.686451
H	-2.391897	-4.139289	-0.585981
H	0.474210	-6.187810	1.840227
H	-0.806960	-7.422474	0.156480
H	-2.413595	-6.945387	0.684480
H	-1.892633	-6.573157	-0.949776

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	1.732117
Cl2	C21	1.733334
O3	C14	1.431459
O3	C9	1.331064
O4	C11	1.221558
O5	C19	1.215219
N6	N7	1.348045
N6	C15	1.445722
N6	C9	1.331355
N7	C10	1.311679
C8	C10	1.421339
C8	C11	1.442561
C8	C9	1.395458
C10	C13	1.483720
C11	C12	1.498768
C12	C18	1.389008
C12	C16	1.387859
C13	H31	1.089563
C13	H30	1.090105
C13	H32	1.088282
C14	C19	1.519524
C14	H33	1.090905
C14	H34	1.092709
C15	H36	1.085899
C15	H37	1.085874
C15	H35	1.088745
C16	C17	1.397080
C17	C21	1.395702
C17	C23	1.495281
C18	C22	1.380614
C18	H38	1.081850
C19	C20	1.476314
C20	C24	1.395765
C20	C25	1.395698
C21	C22	1.386383
C22	H39	1.080785
C23	H40	1.090128
C23	H42	1.090514
C23	H41	1.085498
C24	C27	1.383925
C24	H43	1.081808
C25	H44	1.082075
C25	C28	1.382320
C26	C28	1.394991
C26	C27	1.394014
C26	C29	1.496177
C27	H45	1.083050
C28	H46	1.083039
C29	H47	1.089169
C29	H49	1.089421
C29	H48	1.092319

Solvation input


CPCM Dielectric	-0.04422397Eh
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	-2106.08287752	Eh
Nuclear Repulsion	3137.90883922	Eh
Electronic Energy	-5243.99171675	Eh
One Electron Energy	-9125.64031180	Eh
Two Electron Energy	3881.64859506	Eh
Potential Energy	-4205.79571237	Eh
Kinetic Energy	2099.71283485	Eh
Virial Ratio	2.00303377
Dispersion correction	-0.030112553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87509	-11.04905	-2.17396
y	-30.69082	27.66899	-3.02183
z	0.55933	-0.80161	-0.24228
μ [Debye]			9.48205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08287752	Eh
Final Single Point Energy	-2106.11299008
CPCM Dielectric	-0.04422397	Eh
Nuclear Repulsion	3137.90883922	Eh
Dispersion correction	-0.030112553	Eh

Report data

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