Pyriproxyfen_CONF7_octanol

Title:	Pyriproxyfen_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349117
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_CONF7_octanol
O	2.243876	1.866871	0.783480
O	4.084305	-1.233527	0.136190
O	-2.940502	2.328694	-1.011181
N	2.051807	-2.311925	0.153053
C	3.446772	-0.005647	-0.230690
C	2.881873	0.631318	1.040929
C	4.502796	0.854341	-0.890495
C	0.962438	1.885864	0.345360
C	0.367987	3.142848	0.252024
C	0.225280	0.756992	-0.000549
C	-1.671268	2.143178	-0.524796
C	3.362695	-2.355487	0.253565
C	-0.942615	3.270877	-0.173417
C	-1.084251	0.890748	-0.442677
C	-3.956952	1.511694	-0.607685
C	4.077143	-3.537312	0.479590
C	-4.955367	1.253996	-1.539164
C	-4.042175	0.991402	0.679154
C	3.359613	-4.705791	0.605278
C	1.371773	-3.452888	0.274684
C	1.969447	-4.673564	0.502239
C	-6.044417	0.474386	-1.179297
C	-5.133314	0.204860	1.021000
C	-6.137158	-0.059230	0.099198
H	2.647632	-0.209918	-0.948044
H	2.209611	-0.055908	1.563666
H	3.706556	0.861626	1.719426
H	4.900978	0.363274	-1.779013
H	4.074110	1.804011	-1.208805
H	5.331548	1.067464	-0.212644
H	0.934786	4.024533	0.525057
H	0.650303	-0.238068	0.049344
H	-1.397898	4.251487	-0.236387
H	-1.634460	0.001879	-0.725701
H	5.156783	-3.519494	0.547399
H	-4.876637	1.666731	-2.537483
H	-3.272879	1.194871	1.413321
H	3.876414	-5.640709	0.779457
H	0.293976	-3.373797	0.189589
H	1.373234	-5.570145	0.596545
H	-6.819757	0.277399	-1.908624
H	-5.197044	-0.199868	2.023038
H	-6.984347	-0.672987	0.375530

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	1.354398
O1	C6	1.414182
O2	C12	1.339139
O2	C5	1.431342
O3	C15	1.365089
O3	C11	1.371839
N4	C12	1.315457
N4	C20	1.333805
C5	H25	1.093137
C5	C7	1.513311
C5	C6	1.530310
C6	H27	1.092475
C6	H26	1.094290
C7	H30	1.091665
C7	H28	1.090486
C7	H29	1.089480
C8	C9	1.393590
C8	C10	1.391908
C9	H31	1.083133
C9	C13	1.383860
C10	C14	1.388611
C10	H32	1.083180
C11	C14	1.385609
C11	C13	1.387843
C12	C16	1.399369
C13	H33	1.082979
C14	H34	1.083015
C15	C17	1.389566
C15	C18	1.390655
C16	H35	1.081914
C16	C19	1.376950
C17	H36	1.083139
C17	C22	1.386840
C18	H37	1.082690
C18	C23	1.387837
C19	C21	1.394352
C19	H38	1.082355
C20	C21	1.378059
C20	H39	1.084040
C21	H40	1.080843
C22	C24	1.388487
C22	H41	1.082531
C23	C24	1.388224
C23	H42	1.082565
C24	H43	1.082029

Solvation input


CPCM Dielectric	-0.02013023Eh
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	-1054.07607023	Eh
Nuclear Repulsion	1889.50686331	Eh
Electronic Energy	-2943.58293354	Eh
One Electron Energy	-5185.88580264	Eh
Two Electron Energy	2242.30286910	Eh
Potential Energy	-2103.55080772	Eh
Kinetic Energy	1049.47473749	Eh
Virial Ratio	2.00438441
Dispersion correction	-0.018932432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80509	-4.35126	0.45383
y	-3.78412	2.20651	-1.57760
z	0.18463	0.16325	0.34788
μ [Debye]			4.26523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07607023	Eh
Final Single Point Energy	-1054.09500266
CPCM Dielectric	-0.02013023	Eh
Nuclear Repulsion	1889.50686331	Eh
Dispersion correction	-0.018932432	Eh

Report data

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