benzofenap_CONF166_water

Title:	benzofenap_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377294
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_CONF166_water
Cl	-0.250900	0.798610	-2.370008
Cl	-4.036501	0.695778	1.475651
O	1.623776	-0.645005	-0.073186
O	1.502896	3.680084	-0.387107
O	0.400370	-0.802910	3.101399
N	3.697703	-0.206518	-1.057144
N	4.426840	0.826830	-1.518054
C	2.456575	1.576169	-0.735436
C	2.520822	0.196408	-0.578168
C	3.702887	1.905578	-1.334571
C	1.379440	2.464649	-0.378221
C	0.064175	1.896683	0.069386
C	4.205530	3.238912	-1.749546
C	1.860240	-1.072451	1.274592
C	4.237823	-1.545410	-1.079789
C	-0.774295	1.161512	-0.758581
C	-2.046039	0.731622	-0.372672
C	-0.383510	2.218376	1.344108
C	0.533448	-1.264799	1.984820
C	-0.542719	-2.031521	1.328430
C	-2.451945	1.103732	0.908559
C	-1.634470	1.817880	1.770196
C	-2.889819	-0.080300	-1.303417
C	-0.323232	-2.829497	0.204042
C	-1.829321	-1.975695	1.869965
C	-2.656564	-3.466432	0.159799
C	-1.367466	-3.539561	-0.363762
C	-2.867852	-2.676660	1.290377
C	-3.796695	-4.178390	-0.497065
H	3.524252	3.721117	-2.450765
H	4.314662	3.906406	-0.894710
H	5.177008	3.142955	-2.230765
H	2.416471	-2.015785	1.278780
H	2.441999	-0.327265	1.819937
H	4.807499	-1.677810	-1.995201
H	4.889390	-1.717325	-0.224611
H	3.430035	-2.271842	-1.067638
H	0.250564	2.787231	2.011372
H	-1.977475	2.072822	2.763132
H	-2.336385	-0.947340	-1.664230
H	-3.794609	-0.443485	-0.826095
H	-3.185454	0.502713	-2.177013
H	0.662726	-2.929052	-0.229149
H	-2.018947	-1.367598	2.744436
H	-1.177804	-4.159792	-1.231016
H	-3.861315	-2.608605	1.715849
H	-3.462902	-5.060977	-1.040966
H	-4.550332	-4.483661	0.227977
H	-4.289207	-3.519633	-1.216341

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	1.732725
Cl2	C21	1.731715
O3	C9	1.329539
O3	C14	1.433573
O4	C11	1.221721
O5	C19	1.215648
N6	C9	1.332973
N6	C15	1.443909
N6	N7	1.346063
N7	C10	1.312048
C8	C9	1.390180
C8	C11	1.441256
C8	C10	1.421537
C10	C13	1.484127
C11	C12	1.500953
C12	C18	1.388821
C12	C16	1.388898
C13	H31	1.090047
C13	H32	1.088370
C13	H30	1.090124
C14	H34	1.091397
C14	H33	1.095121
C14	C19	1.517168
C15	H35	1.086296
C15	H36	1.088772
C15	H37	1.086450
C16	C17	1.396805
C17	C21	1.394553
C17	C23	1.495817
C18	C22	1.380887
C18	H38	1.082075
C19	C20	1.475414
C20	C24	1.396133
C20	C25	1.397040
C21	C22	1.385890
C22	H39	1.081004
C23	H40	1.090061
C23	H42	1.091089
C23	H41	1.085534
C24	C27	1.384564
C24	H43	1.081517
C25	H44	1.081869
C25	C28	1.380515
C26	C27	1.393283
C26	C29	1.496079
C26	C28	1.395202
C27	H45	1.082953
C28	H46	1.082879
C29	H49	1.092651
C29	H47	1.089131
C29	H48	1.089424

Solvation input


CPCM Dielectric	-0.04639314Eh
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	-2106.08280748	Eh
Nuclear Repulsion	3281.57421140	Eh
Electronic Energy	-5387.65701888	Eh
One Electron Energy	-9414.23146075	Eh
Two Electron Energy	4026.57444187	Eh
Potential Energy	-4205.81999451	Eh
Kinetic Energy	2099.73718702	Eh
Virial Ratio	2.00302210
Dispersion correction	-0.035261573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47388	-7.65642	-0.18254
y	-18.42486	14.71367	-3.71119
z	-3.41219	2.88234	-0.52985
μ [Debye]			9.54003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08280748	Eh
Final Single Point Energy	-2106.11806906
CPCM Dielectric	-0.04639314	Eh
Nuclear Repulsion	3281.5742114	Eh
Dispersion correction	-0.035261573	Eh

Report data

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