Pyriproxyfen_CONF245_water

Title:	Pyriproxyfen_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349066
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_CONF245_water
O	1.010491	0.182368	-0.624300
O	3.986849	-1.235009	0.727047
O	-3.752244	2.666373	0.587360
N	4.834824	-2.907105	-0.612827
C	3.135031	-0.795253	-0.333649
C	1.927161	-0.203962	0.380034
C	3.857262	0.209357	-1.208525
C	-0.154377	0.765058	-0.258947
C	-0.519234	1.040227	1.053670
C	-1.023123	1.103204	-1.297690
C	-2.590605	1.991776	0.283676
C	4.802477	-2.285081	0.545546
C	-1.742113	1.648044	1.318816
C	-2.231201	1.717571	-1.031738
C	-4.943676	2.221758	0.078206
C	5.582889	-2.660836	1.644580
C	-5.924173	3.182115	-0.140019
C	-5.202626	0.879007	-0.170878
C	6.418774	-3.745168	1.497180
C	5.650304	-3.956329	-0.736656
C	6.460150	-4.418824	0.277320
C	-7.170843	2.793489	-0.606565
C	-6.453192	0.507061	-0.645364
C	-7.441317	1.456446	-0.866852
H	2.810734	-1.650439	-0.930210
H	1.479785	-0.951770	1.044000
H	2.228778	0.657623	0.987251
H	4.745746	-0.229903	-1.660860
H	3.214521	0.546280	-2.021128
H	4.161683	1.084358	-0.631855
H	0.124542	0.789846	1.885783
H	-0.739635	0.891386	-2.320943
H	-2.022284	1.860813	2.342717
H	-2.885820	1.986362	-1.851536
H	5.519713	-2.113996	2.575575
H	-5.709439	4.224757	0.058065
H	-4.446981	0.124167	0.005330
H	7.035858	-4.068092	2.325190
H	5.651002	-4.442678	-1.704755
H	7.102529	-5.273790	0.123059
H	-7.931216	3.544873	-0.775116
H	-6.653433	-0.538899	-0.837614
H	-8.412707	1.157370	-1.237009

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	1.413585
O1	C8	1.352748
O2	C5	1.429705
O2	C12	1.341955
O3	C11	1.377211
O3	C15	1.369829
N4	C12	1.315214
N4	C20	1.334621
C5	H25	1.091969
C5	C6	1.522471
C5	C7	1.515344
C6	H27	1.096364
C6	H26	1.095542
C7	H30	1.091259
C7	H28	1.089477
C7	H29	1.089475
C8	C9	1.389893
C8	C10	1.395725
C9	H31	1.081457
C9	C13	1.391106
C10	H32	1.082718
C10	C14	1.381170
C11	C13	1.381885
C11	C14	1.390925
C12	C16	1.399325
C13	H33	1.082654
C14	H34	1.082979
C15	C17	1.389706
C15	C18	1.389992
C16	C19	1.377028
C16	H35	1.081562
C17	H36	1.082797
C17	C22	1.386680
C18	C23	1.388307
C18	H37	1.082512
C19	H38	1.081976
C19	C21	1.394124
C20	H39	1.083398
C20	C21	1.377643
C21	H40	1.080469
C22	H41	1.082199
C22	C24	1.388737
C23	H42	1.082169
C23	C24	1.388085
C24	H43	1.081694

Solvation input


CPCM Dielectric	-0.02573645Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06736859	Eh
Nuclear Repulsion	1794.97247314	Eh
Electronic Energy	-2849.03984173	Eh
One Electron Energy	-4996.91893442	Eh
Two Electron Energy	2147.87909269	Eh
Potential Energy	-2103.52564464	Eh
Kinetic Energy	1049.45827605	Eh
Virial Ratio	2.00439188
Dispersion correction	-0.017084624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87421	-4.11794	0.75626
y	-2.25035	1.36990	-0.88045
z	-2.29900	2.75458	0.45557
μ [Debye]			3.16927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06736859	Eh
Final Single Point Energy	-1054.08445322
CPCM Dielectric	-0.02573645	Eh
Nuclear Repulsion	1794.97247314	Eh
Dispersion correction	-0.017084624	Eh

Report data

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