Pyriproxyfen_CONF11_octanol

Title:	Pyriproxyfen_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349231
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF11_octanol
O	2.826563	1.506828	-0.898017
O	2.887138	-0.783550	1.043969
O	-2.617194	1.978747	-0.233223
N	2.078505	-1.591943	-0.955868
C	4.024883	-0.192718	0.406682
C	3.779241	1.280911	0.123335
C	5.196315	-0.358294	1.354210
C	1.505200	1.609418	-0.638725
C	0.931572	1.673224	0.628721
C	0.680880	1.671989	-1.762738
C	-1.254669	1.837545	-0.362251
C	1.977639	-1.477451	0.349229
C	-0.445857	1.787422	0.759469
C	-0.691393	1.780822	-1.627332
C	-3.363052	0.891743	0.112351
C	0.940447	-2.053672	1.092794
C	-4.688241	1.141444	0.457131
C	-2.870302	-0.407994	0.117749
C	-0.021428	-2.764084	0.409972
C	1.138164	-2.280786	-1.602058
C	0.066791	-2.882776	-0.976380
C	-5.514923	0.088392	0.812993
C	-3.712678	-1.451680	0.480328
C	-5.032985	-1.214942	0.831158
H	4.235766	-0.707883	-0.532551
H	3.535341	1.820520	1.043582
H	4.710798	1.706522	-0.253673
H	5.017950	0.138116	2.309769
H	5.390785	-1.413283	1.547091
H	6.098776	0.068591	0.916480
H	1.526986	1.628583	1.529348
H	1.124173	1.626067	-2.749713
H	-0.884028	1.834096	1.748906
H	-1.321099	1.821035	-2.507372
H	0.904382	-1.937492	2.167812
H	-5.063642	2.157328	0.446618
H	-1.845516	-0.620293	-0.157722
H	-0.838385	-3.224047	0.951163
H	1.250049	-2.340456	-2.678824
H	-0.673617	-3.424857	-1.547568
H	-6.543665	0.291193	1.082397
H	-3.323591	-2.462229	0.483411
H	-5.679788	-2.034278	1.115416

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.414848
O1	C8	1.350466
O2	C5	1.431671
O2	C12	1.338413
O3	C15	1.362829
O3	C11	1.375885
N4	C12	1.313987
N4	C20	1.332782
C5	C6	1.520595
C5	H25	1.091799
C5	C7	1.515743
C6	H27	1.091365
C6	H26	1.094312
C7	H29	1.089965
C7	H28	1.091481
C7	H30	1.090080
C8	C10	1.395286
C8	C9	1.392674
C9	H31	1.080574
C9	C13	1.388325
C10	H32	1.082930
C10	C14	1.383225
C11	C14	1.385975
C11	C13	1.383815
C12	C16	1.400245
C13	H33	1.083124
C14	H34	1.082874
C15	C17	1.391887
C15	C18	1.390017
C16	H35	1.081879
C16	C19	1.377002
C17	C22	1.385265
C17	H36	1.083077
C18	C23	1.389367
C18	H37	1.082193
C19	C21	1.394217
C19	H38	1.082531
C20	H39	1.084207
C20	C21	1.379023
C21	H40	1.080885
C22	H41	1.082597
C22	C24	1.389703
C23	H42	1.082870
C23	C24	1.386484
C24	H43	1.081882

Solvation input


CPCM Dielectric	-0.02526034Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07414198	Eh
Nuclear Repulsion	2028.41613103	Eh
Electronic Energy	-3082.49027301	Eh
One Electron Energy	-5464.20141155	Eh
Two Electron Energy	2381.71113854	Eh
Potential Energy	-2103.56519848	Eh
Kinetic Energy	1049.49105650	Eh
Virial Ratio	2.00436696
Dispersion correction	-0.023742837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.31876	-6.63997	0.67878
y	-4.72493	3.95039	-0.77454
z	4.50522	-3.75191	0.75331
μ [Debye]			3.24330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07414198	Eh
Final Single Point Energy	-1054.09788482
CPCM Dielectric	-0.02526034	Eh
Nuclear Repulsion	2028.41613103	Eh
Dispersion correction	-0.023742837	Eh

Report data

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