Pyriproxyfen_CONF451_octanol

Title:	Pyriproxyfen_CONF451_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349152
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_CONF451_octanol
O	1.811266	0.853233	-0.190909
O	4.203411	-0.606927	0.268115
O	-3.525109	1.552602	0.952234
N	3.668835	-2.777196	-0.269973
C	3.790251	-0.173408	-1.031860
C	2.277567	-0.102025	-1.122537
C	4.476922	1.153936	-1.280283
C	0.482597	0.977303	0.009176
C	-0.488777	0.224568	-0.643876
C	0.084418	1.933280	0.943337
C	-2.220192	1.365450	0.576368
C	4.089593	-1.895567	0.611097
C	-1.834354	0.410505	-0.349531
C	-1.255744	2.132359	1.217715
C	-4.527955	1.526174	0.026617
C	4.441445	-2.230376	1.923875
C	-4.384393	2.038917	-1.258076
C	-5.746387	1.005888	0.444760
C	4.328675	-3.550206	2.300758
C	3.566283	-4.050606	0.110741
C	3.878054	-4.493518	1.378282
C	-5.468480	2.009997	-2.124130
C	-6.824153	0.995891	-0.428002
C	-6.690335	1.490547	-1.718155
H	4.114749	-0.894902	-1.786671
H	2.001388	0.180186	-2.145665
H	1.845273	-1.086829	-0.923660
H	4.217578	1.903029	-0.532207
H	5.560377	1.032678	-1.278458
H	4.191044	1.540532	-2.258776
H	-0.227125	-0.523136	-1.379751
H	0.833358	2.527177	1.452623
H	-2.569643	-0.203299	-0.854625
H	-1.552954	2.879338	1.943218
H	4.784143	-1.469884	2.612859
H	-3.442812	2.459805	-1.587597
H	-5.846725	0.614409	1.449563
H	4.586741	-3.847693	3.308980
H	3.214726	-4.744927	-0.644078
H	3.774046	-5.537195	1.639443
H	-5.354118	2.407410	-3.124574
H	-7.771093	0.589633	-0.096245
H	-7.530351	1.474133	-2.400002

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	1.413466
O1	C8	1.349366
O2	C5	1.431284
O2	C12	1.338351
O3	C15	1.364978
O3	C11	1.370806
N4	C12	1.315519
N4	C20	1.333054
C5	C6	1.517080
C5	H25	1.093431
C5	C7	1.514950
C6	H27	1.093741
C6	H26	1.096681
C7	H30	1.090244
C7	H29	1.090221
C7	H28	1.089962
C8	C9	1.391637
C8	C10	1.394667
C9	C13	1.389888
C9	H31	1.081219
C10	H32	1.083050
C10	C14	1.382371
C11	C13	1.384948
C11	C14	1.389113
C12	C16	1.399744
C13	H33	1.082832
C14	H34	1.082897
C15	C17	1.390666
C15	C18	1.389287
C16	C19	1.377211
C16	H35	1.081891
C17	H36	1.082731
C17	C22	1.387851
C18	H37	1.083029
C18	C23	1.386864
C19	H38	1.082409
C19	C21	1.394223
C20	H39	1.084171
C20	C21	1.378417
C21	H40	1.080872
C22	H41	1.082545
C22	C24	1.388371
C23	H42	1.082499
C23	C24	1.388195
C24	H43	1.082040

Solvation input


CPCM Dielectric	-0.02359836Eh
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	-1054.07787673	Eh
Nuclear Repulsion	1850.89625274	Eh
Electronic Energy	-2904.97412946	Eh
One Electron Energy	-5109.00669085	Eh
Two Electron Energy	2204.03256138	Eh
Potential Energy	-2103.56149254	Eh
Kinetic Energy	1049.48361581	Eh
Virial Ratio	2.00437764
Dispersion correction	-0.017482509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60383	-4.28787	0.31595
y	-0.55671	-0.28024	-0.83696
z	-6.24251	5.58717	-0.65533
μ [Debye]			2.81875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07787673	Eh
Final Single Point Energy	-1054.09535924
CPCM Dielectric	-0.02359836	Eh
Nuclear Repulsion	1850.89625274	Eh
Dispersion correction	-0.017482509	Eh

Report data

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