Pyriproxyfen_CONF504_octanol

Title:	Pyriproxyfen_CONF504_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349135
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_CONF504_octanol
O	1.359570	0.481074	0.136790
O	3.240141	-1.566518	0.165871
O	-3.640044	2.752012	0.428750
N	5.222000	-2.422394	-0.621879
C	3.310185	-0.511548	-0.798481
C	1.886417	-0.068690	-1.053200
C	4.211967	0.609387	-0.314646
C	0.112819	0.995071	0.130084
C	-0.335900	1.535829	1.334670
C	-0.725126	1.020641	-0.981506
C	-2.427345	2.120460	0.314035
C	4.218481	-2.476282	0.226464
C	-1.600187	2.087629	1.428408
C	-1.989165	1.590088	-0.887540
C	-4.787024	2.117653	0.051348
C	4.099781	-3.461743	1.214086
C	-4.935118	0.735256	0.066137
C	-5.850310	2.934580	-0.316852
C	5.088265	-4.417513	1.288379
C	6.169509	-3.356260	-0.537036
C	6.156177	-4.373228	0.393431
C	-6.153808	0.180158	-0.301571
C	-7.062956	2.365012	-0.672462
C	-7.221089	0.985253	-0.673120
H	3.688019	-0.901317	-1.747718
H	1.898643	0.673176	-1.859551
H	1.282960	-0.919121	-1.390948
H	4.194698	1.433860	-1.028477
H	3.899854	0.995705	0.655192
H	5.243964	0.272469	-0.230298
H	0.312882	1.519117	2.201734
H	-0.415221	0.613914	-1.934508
H	-1.940326	2.504044	2.368370
H	-2.623213	1.616395	-1.765333
H	3.255019	-3.464108	1.890022
H	-4.118755	0.089357	0.363036
H	-5.724396	4.010293	-0.320682
H	5.031600	-5.195389	2.038970
H	6.979569	-3.276506	-1.253251
H	6.950984	-5.105203	0.422207
H	-6.265353	-0.896612	-0.290546
H	-7.886128	3.007146	-0.958706
H	-8.166126	0.542737	-0.959242

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	1.412758
O1	C8	1.348564
O2	C5	1.431029
O2	C12	1.337345
O3	C15	1.363967
O3	C11	1.372099
N4	C12	1.315158
N4	C20	1.333071
C5	C7	1.517828
C5	H25	1.093494
C5	C6	1.512653
C6	H26	1.095772
C6	H27	1.096114
C7	H30	1.088874
C7	H29	1.089606
C7	H28	1.090692
C8	C9	1.394559
C8	C10	1.392278
C9	H31	1.083050
C9	C13	1.382639
C10	C14	1.389566
C10	H32	1.081518
C11	C14	1.384586
C11	C13	1.388199
C12	C16	1.400222
C13	H33	1.082878
C14	H34	1.083157
C15	C18	1.390510
C15	C17	1.390386
C16	H35	1.081905
C16	C19	1.376995
C17	H36	1.082489
C17	C22	1.388722
C18	H37	1.083064
C18	C23	1.386137
C19	H38	1.082446
C19	C21	1.394033
C20	C21	1.378467
C20	H39	1.084215
C21	H40	1.080895
C22	H41	1.082588
C22	C24	1.387557
C23	H42	1.082536
C23	C24	1.388791
C24	H43	1.082026

Solvation input


CPCM Dielectric	-0.02437814Eh
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	-1054.07828868	Eh
Nuclear Repulsion	1814.81830338	Eh
Electronic Energy	-2868.89659207	Eh
One Electron Energy	-5036.71866431	Eh
Two Electron Energy	2167.82207224	Eh
Potential Energy	-2103.56313790	Eh
Kinetic Energy	1049.48484921	Eh
Virial Ratio	2.00437685
Dispersion correction	-0.017145094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29313	-4.80508	0.48805
y	-2.18085	1.16631	-1.01455
z	-3.45105	2.83009	-0.62097
μ [Debye]			3.26806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07828868	Eh
Final Single Point Energy	-1054.09543378
CPCM Dielectric	-0.02437814	Eh
Nuclear Repulsion	1814.81830338	Eh
Dispersion correction	-0.017145094	Eh

Report data

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