Pyriproxyfen_CONF60_octanol

Title:	Pyriproxyfen_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349122
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_CONF60_octanol
O	2.390335	1.249717	1.233964
O	3.973078	-0.808167	0.293017
O	-2.461404	0.607454	-1.278695
N	2.123364	-1.555839	-0.851496
C	3.999456	0.426537	-0.429425
C	3.577138	1.541985	0.520978
C	5.408996	0.654910	-0.929309
C	1.203042	1.168171	0.585923
C	0.938530	1.729981	-0.657005
C	0.195915	0.463655	1.243069
C	-1.294524	0.833929	-0.597546
C	2.887184	-1.595370	0.218779
C	-0.311253	1.565087	-1.240530
C	-1.044442	0.289449	0.656802
C	-3.667337	0.666325	-0.642533
C	2.650471	-2.452205	1.297227
C	-3.953568	1.598726	0.348332
C	-4.642318	-0.222345	-1.077360
C	1.552254	-3.283945	1.227688
C	1.061335	-2.356189	-0.900427
C	0.726825	-3.239258	0.106776
C	-5.227947	1.632861	0.898056
C	-5.913147	-0.170228	-0.524700
C	-6.212570	0.754208	0.466918
H	3.321735	0.367479	-1.281808
H	4.337861	1.678564	1.292083
H	3.505779	2.486003	-0.029056
H	6.129914	0.674058	-0.110673
H	5.702398	-0.126236	-1.630127
H	5.472599	1.608797	-1.454097
H	1.687032	2.294698	-1.196696
H	0.396596	0.024888	2.212632
H	-0.508551	1.996348	-2.214229
H	-1.799163	-0.288713	1.174965
H	3.306769	-2.450967	2.157279
H	-3.201610	2.301143	0.685615
H	-4.405793	-0.943687	-1.849681
H	1.329890	-3.954761	2.047517
H	0.450296	-2.284366	-1.793494
H	-0.149234	-3.866735	0.021542
H	-5.451058	2.361852	1.666754
H	-6.670286	-0.862918	-0.869455
H	-7.203628	0.790069	0.899876

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	1.415016
O1	C8	1.355091
O2	C5	1.430773
O2	C12	1.343267
O3	C11	1.369987
O3	C15	1.364713
N4	C12	1.315474
N4	C20	1.330737
C5	C7	1.512892
C5	C6	1.525071
C5	H25	1.090573
C6	H27	1.094897
C6	H26	1.091767
C7	H30	1.090572
C7	H28	1.090988
C7	H29	1.089688
C8	C9	1.389412
C8	C10	1.393732
C9	H31	1.081863
C9	C13	1.389118
C10	H32	1.082978
C10	C14	1.382947
C11	C13	1.383778
C11	C14	1.390104
C12	C16	1.397587
C13	H33	1.083052
C14	H34	1.082759
C15	C17	1.390364
C15	C18	1.389027
C16	H35	1.081859
C16	C19	1.379387
C17	C22	1.388310
C17	H36	1.082862
C18	H37	1.082940
C18	C23	1.386779
C19	C21	1.392758
C19	H38	1.082386
C20	C21	1.380640
C20	H39	1.084480
C21	H40	1.080959
C22	C24	1.388306
C22	H41	1.082637
C23	H42	1.082559
C23	C24	1.388360
C24	H43	1.082097

Solvation input


CPCM Dielectric	-0.02542547Eh
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	-1054.07362213	Eh
Nuclear Repulsion	1988.08482107	Eh
Electronic Energy	-3042.15844320	Eh
One Electron Energy	-5383.85348784	Eh
Two Electron Energy	2341.69504464	Eh
Potential Energy	-2103.56346859	Eh
Kinetic Energy	1049.48984646	Eh
Virial Ratio	2.00436762
Dispersion correction	-0.022354582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84593	-5.70864	0.13729
y	1.87405	-1.73761	0.13644
z	-0.17962	0.49253	0.31292
μ [Debye]			0.93524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07362213	Eh
Final Single Point Energy	-1054.09597671
CPCM Dielectric	-0.02542547	Eh
Nuclear Repulsion	1988.08482107	Eh
Dispersion correction	-0.022354582	Eh

Report data

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