benzofenap_CONF221_water

Title:	benzofenap_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377284
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_CONF221_water
Cl	0.615372	2.854489	-1.974689
Cl	-4.269281	0.549293	-1.940338
O	1.708796	-0.406510	-1.346503
O	0.733868	2.509348	1.941952
O	2.043641	-1.930180	0.887098
N	3.727370	0.342429	-0.631776
N	4.332883	1.212910	0.198524
C	2.094960	1.340473	0.446331
C	2.401192	0.377130	-0.521185
C	3.375303	1.808675	0.863224
C	0.830725	1.849612	0.916989
C	-0.420919	1.561562	0.151826
C	3.698457	2.854377	1.866902
C	0.654910	-1.245531	-0.908721
C	4.495307	-0.544784	-1.473991
C	-0.620525	1.948348	-1.167261
C	-1.796364	1.672525	-1.871379
C	-1.453393	0.911126	0.818832
C	0.926613	-1.930699	0.412416
C	-0.220357	-2.563723	1.091408
C	-2.778909	0.974491	-1.167683
C	-2.625572	0.602233	0.159867
C	-1.953584	2.116320	-3.291071
C	-1.435833	-2.782005	0.443834
C	-0.097275	-2.928402	2.434268
C	-2.396020	-3.674401	2.474754
C	-2.503246	-3.339128	1.127293
C	-1.171840	-3.467389	3.113736
C	-3.567281	-4.213317	3.232842
H	3.194188	3.794947	1.644682
H	3.399234	2.556095	2.871393
H	4.771157	3.039933	1.875846
H	-0.287699	-0.703117	-0.878957
H	0.550730	-2.013879	-1.679670
H	5.545289	-0.391502	-1.248062
H	4.239939	-1.583357	-1.272120
H	4.328590	-0.332724	-2.528199
H	-1.323873	0.611785	1.850417
H	-3.413625	0.069346	0.673358
H	-1.885115	3.201639	-3.369423
H	-1.168218	1.695728	-3.919485
H	-2.907683	1.815999	-3.712295
H	-1.567893	-2.529662	-0.600250
H	0.837395	-2.769570	2.956032
H	-3.437818	-3.506871	0.606905
H	-1.064668	-3.727323	4.159770
H	-3.969188	-3.453064	3.905740
H	-4.371205	-4.521028	2.566345
H	-3.286329	-5.067040	3.849597

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	1.732187
Cl2	C21	1.731761
O3	C14	1.416434
O3	C9	1.332161
O4	C11	1.222776
O5	C19	1.213703
N6	C9	1.331233
N6	N7	1.346767
N6	C15	1.444368
N7	C10	1.309092
C8	C11	1.441885
C8	C9	1.399248
C8	C10	1.425584
C10	C13	1.485022
C11	C12	1.495012
C12	C16	1.389042
C12	C18	1.390671
C13	H31	1.089729
C13	H32	1.088667
C13	H30	1.090110
C14	H33	1.087939
C14	C19	1.512839
C14	H34	1.093423
C15	H37	1.088172
C15	H35	1.084897
C15	H36	1.088393
C16	C17	1.398019
C17	C21	1.395648
C17	C23	1.495726
C18	H38	1.081919
C18	C22	1.379729
C19	C20	1.475564
C20	C25	1.396930
C20	C24	1.394411
C21	C22	1.387255
C22	H39	1.081050
C23	H40	1.090296
C23	H42	1.085324
C23	H41	1.090230
C24	H43	1.082233
C24	C27	1.384512
C25	H44	1.082161
C25	C28	1.380896
C26	C27	1.392680
C26	C28	1.396341
C26	C29	1.495654
C27	H45	1.082759
C28	H46	1.083161
C29	H48	1.088668
C29	H49	1.090029
C29	H47	1.091927

Solvation input


CPCM Dielectric	-0.04522119Eh
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	-2106.08228033	Eh
Nuclear Repulsion	3196.93688313	Eh
Electronic Energy	-5303.01916346	Eh
One Electron Energy	-9244.83895798	Eh
Two Electron Energy	3941.81979452	Eh
Potential Energy	-4205.80443830	Eh
Kinetic Energy	2099.72215797	Eh
Virial Ratio	2.00302903
Dispersion correction	-0.031329048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.36709	-5.91813	-2.55104
y	-18.53208	15.77487	-2.75721
z	12.67373	-14.16141	-1.48767
μ [Debye]			10.26937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08228033	Eh
Final Single Point Energy	-2106.11360938
CPCM Dielectric	-0.04522119	Eh
Nuclear Repulsion	3196.93688313	Eh
Dispersion correction	-0.031329048	Eh

Report data

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