Pyriproxyfen_CONF238_octanol

Title:	Pyriproxyfen_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349196
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_CONF238_octanol
O	2.745694	2.206511	-0.245243
O	2.198228	-0.695229	-0.261040
O	-2.721373	2.411222	0.395793
N	3.074087	-2.815754	-0.131708
C	3.512572	-0.129920	-0.272570
C	3.414336	1.203897	-0.990644
C	4.063743	-0.017030	1.135849
C	1.391857	2.199515	-0.146946
C	0.853733	2.683256	1.040557
C	0.535311	1.798242	-1.169409
C	-1.363955	2.317972	0.208801
C	2.030794	-2.020075	-0.219358
C	-0.520037	2.739582	1.221523
C	-0.836834	1.858791	-0.989835
C	-3.482198	1.283145	0.294599
C	0.710827	-2.484465	-0.283121
C	-2.984511	0.008094	0.541206
C	-4.819915	1.463256	-0.038120
C	0.508573	-3.846094	-0.255274
C	2.859943	-4.131854	-0.106053
C	1.605962	-4.701851	-0.164829
C	-3.835865	-1.083944	0.441390
C	-5.658815	0.363052	-0.124884
C	-5.172446	-0.916981	0.107904
H	4.176630	-0.754710	-0.878057
H	4.427174	1.580741	-1.139821
H	2.979403	1.068788	-1.985164
H	4.246139	-1.002397	1.563544
H	5.014572	0.518166	1.125993
H	3.382586	0.518742	1.797555
H	1.515233	3.007608	1.834258
H	0.915308	1.437870	-2.115636
H	-0.929228	3.105991	2.154686
H	-1.492313	1.545651	-1.793445
H	-0.113957	-1.787566	-0.359040
H	-1.948094	-0.144222	0.814895
H	-5.197893	2.460686	-0.225816
H	-0.496656	-4.244288	-0.307112
H	3.743969	-4.755469	-0.035063
H	1.487026	-5.775907	-0.141462
H	-3.443450	-2.074642	0.633210
H	-6.699380	0.510215	-0.384585
H	-5.828720	-1.773776	0.031983

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	C8	1.357419
O1	C6	1.417018
O2	C5	1.430807
O2	C12	1.336035
O3	C11	1.373406
O3	C15	1.364424
N4	C20	1.333655
N4	C12	1.315009
C5	C7	1.516634
C5	H25	1.094509
C5	C6	1.518008
C6	H27	1.093842
C6	H26	1.090920
C7	H30	1.090358
C7	H29	1.091150
C7	H28	1.089559
C8	C9	1.390592
C8	C10	1.392882
C9	H31	1.082935
C9	C13	1.386782
C10	C14	1.385170
C10	H32	1.081486
C11	C13	1.384037
C11	C14	1.387599
C12	C16	1.400727
C13	H33	1.082814
C14	H34	1.083281
C15	C18	1.390190
C15	C17	1.390778
C16	H35	1.082451
C16	C19	1.376850
C17	H36	1.082712
C17	C22	1.388277
C18	H37	1.083035
C18	C23	1.386265
C19	H38	1.082465
C19	C21	1.394548
C20	H39	1.084176
C20	C21	1.378702
C21	H40	1.080874
C22	C24	1.387638
C22	H41	1.082713
C23	H42	1.082533
C23	C24	1.388967
C24	H43	1.081923

Solvation input


CPCM Dielectric	-0.02410995Eh
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	-1054.07343832	Eh
Nuclear Repulsion	1953.89429722	Eh
Electronic Energy	-3007.96773554	Eh
One Electron Energy	-5314.79030548	Eh
Two Electron Energy	2306.82256995	Eh
Potential Energy	-2103.56309985	Eh
Kinetic Energy	1049.48966153	Eh
Virial Ratio	2.00436762
Dispersion correction	-0.020521215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54021	-5.25621	0.28400
y	-6.09543	4.78281	-1.31263
z	0.56566	-1.14263	-0.57697
μ [Debye]			3.71532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07343832	Eh
Final Single Point Energy	-1054.09395953
CPCM Dielectric	-0.02410995	Eh
Nuclear Repulsion	1953.89429722	Eh
Dispersion correction	-0.020521215	Eh

Report data

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