benzofenap_CONF149_octanol

Title:	benzofenap_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377385
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_CONF149_octanol
Cl	0.041121	1.067666	-2.491315
Cl	-4.273812	0.264575	0.649519
O	1.787895	-0.783317	-0.404102
O	1.386871	3.489116	0.357025
O	1.074173	-0.929110	2.789688
N	3.869288	0.021091	-1.084198
N	4.542704	1.177089	-1.222117
C	2.474757	1.588402	-0.435144
C	2.636999	0.219012	-0.612068
C	3.726417	2.130100	-0.839173
C	1.317207	2.317687	0.025568
C	-0.019269	1.644826	0.142872
C	4.154623	3.551882	-0.886519
C	2.040162	-1.612045	0.743209
C	4.504515	-1.236863	-1.394254
C	-0.709918	1.091111	-0.927596
C	-2.019969	0.609952	-0.828998
C	-0.662397	1.715485	1.373662
C	0.881150	-1.465778	1.719044
C	-0.438446	-2.010817	1.344616
C	-2.620283	0.730845	0.423572
C	-1.954196	1.253984	1.520797
C	-2.716571	0.029406	-2.018888
C	-0.688497	-2.582144	0.098235
C	-1.475752	-1.972457	2.282324
C	-2.971355	-3.069385	0.733745
C	-1.940856	-3.096798	-0.200639
C	-2.714817	-2.498716	1.982677
C	-4.327906	-3.609819	0.409376
H	5.146151	3.626287	-1.331028
H	3.469157	4.157645	-1.479906
H	4.195525	3.993451	0.109386
H	2.145810	-2.645453	0.407896
H	2.960345	-1.318553	1.251383
H	5.018093	-1.646199	-0.524490
H	3.763921	-1.951719	-1.744826
H	5.228651	-1.070670	-2.186994
H	-0.150850	2.142705	2.225837
H	-2.447136	1.316714	2.480954
H	-2.966287	0.804430	-2.745990
H	-2.085547	-0.699056	-2.526377
H	-3.640959	-0.471592	-1.746684
H	0.078323	-2.635605	-0.662995
H	-1.309173	-1.534735	3.257709
H	-2.113663	-3.531102	-1.177813
H	-3.501635	-2.463794	2.726805
H	-4.329664	-4.163175	-0.528732
H	-4.692549	-4.272885	1.195025
H	-5.051975	-2.797376	0.317418

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	1.734885
Cl2	C21	1.732806
O3	C9	1.329997
O3	C14	1.437620
O4	C11	1.219411
O5	C19	1.213074
N6	C9	1.334397
N6	C15	1.442947
N6	N7	1.344932
N7	C10	1.311945
C8	C9	1.390271
C8	C10	1.422438
C8	C11	1.443618
C10	C13	1.485620
C11	C12	1.500890
C12	C18	1.390486
C12	C16	1.389064
C13	H30	1.089152
C13	H31	1.090376
C13	H32	1.090176
C14	H34	1.091382
C14	H33	1.091572
C14	C19	1.522155
C15	H37	1.086476
C15	H35	1.089866
C15	H36	1.087382
C16	C17	1.399096
C17	C21	1.394247
C17	C23	1.496037
C18	H38	1.081850
C18	C22	1.379629
C19	C20	1.476007
C20	C25	1.398846
C20	C24	1.393702
C21	C22	1.386091
C22	H39	1.081123
C23	H41	1.089217
C23	H40	1.091649
C23	H42	1.086088
C24	C27	1.386578
C24	H43	1.081824
C25	H44	1.082000
C25	C28	1.379137
C26	C28	1.396892
C26	C29	1.495832
C26	C27	1.391313
C27	H45	1.083213
C28	H46	1.083526
C29	H49	1.092152
C29	H47	1.089152
C29	H48	1.090810

Solvation input


CPCM Dielectric	-0.03716198Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08937976	Eh
Nuclear Repulsion	3287.45303884	Eh
Electronic Energy	-5393.54241860	Eh
One Electron Energy	-9426.31124976	Eh
Two Electron Energy	4032.76883115	Eh
Potential Energy	-4205.80711852	Eh
Kinetic Energy	2099.71773876	Eh
Virial Ratio	2.00303452
Dispersion correction	-0.035481630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78149	-6.48887	-0.70739
y	-16.04688	12.40112	-3.64575
z	0.00109	-0.85897	-0.85787
μ [Debye]			9.68818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08937976	Eh
Final Single Point Energy	-2106.12486139
CPCM Dielectric	-0.03716198	Eh
Nuclear Repulsion	3287.45303884	Eh
Dispersion correction	-0.035481630	Eh

Report data

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