Pyriproxyfen_CONF108_water

Title:	Pyriproxyfen_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349094
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_CONF108_water
O	2.836200	1.520427	0.509344
O	3.486967	-1.090753	-0.024786
O	-2.643369	1.968182	0.152554
N	1.362174	-1.888640	-0.405042
C	3.461115	-0.188648	-1.136982
C	3.675181	1.218494	-0.592210
C	4.563088	-0.561787	-2.103738
C	1.494883	1.626154	0.339834
C	0.725591	1.532219	1.498465
C	0.868049	1.832555	-0.885140
C	-1.270352	1.837466	0.210448
C	2.330337	-1.601800	0.439902
C	-0.652955	1.636654	1.434994
C	-0.514977	1.934620	-0.944758
C	-3.379317	0.894034	-0.267848
C	2.249413	-1.843335	1.812584
C	-4.713135	1.143033	-0.574733
C	-2.860600	-0.390338	-0.376858
C	1.089450	-2.408364	2.300199
C	0.244886	-2.425752	0.083143
C	0.053049	-2.707545	1.420428
C	-5.524515	0.101269	-0.995389
C	-3.686890	-1.422690	-0.803070
C	-5.017194	-1.187159	-1.116363
H	2.499435	-0.264773	-1.645780
H	4.690402	1.313405	-0.203339
H	3.569293	1.948141	-1.400996
H	4.399901	-1.558162	-2.512384
H	4.580931	0.139096	-2.937462
H	5.542079	-0.539733	-1.624116
H	1.212837	1.370627	2.451664
H	1.432511	1.918223	-1.803653
H	-1.244244	1.558140	2.338425
H	-0.998505	2.092389	-1.900585
H	3.071707	-1.584356	2.465539
H	-5.107664	2.147341	-0.484911
H	-1.827482	-0.598613	-0.132027
H	0.987238	-2.605493	3.359133
H	-0.530081	-2.651158	-0.640482
H	-0.872930	-3.147149	1.762321
H	-6.560189	0.302155	-1.236493
H	-3.276407	-2.420992	-0.887237
H	-5.652592	-1.996291	-1.450193

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	1.417206
O1	C8	1.356113
O2	C12	1.347181
O2	C5	1.432285
O3	C15	1.368266
O3	C11	1.380440
N4	C12	1.316642
N4	C20	1.332346
C5	H25	1.090641
C5	C6	1.524024
C5	C7	1.512678
C6	H26	1.091285
C6	H27	1.094409
C7	H28	1.089213
C7	H30	1.090388
C7	H29	1.089335
C8	C9	1.393937
C8	C10	1.391432
C9	H31	1.082640
C9	C13	1.383952
C10	H32	1.081491
C10	C14	1.388068
C11	C13	1.386008
C11	C14	1.383666
C12	C16	1.396117
C13	H33	1.082578
C14	H34	1.082726
C15	C17	1.391132
C15	C18	1.389447
C16	H35	1.081475
C16	C19	1.379326
C17	C22	1.385843
C17	H36	1.082754
C18	H37	1.081967
C18	C23	1.389303
C19	H38	1.081965
C19	C21	1.391989
C20	C21	1.380051
C20	H39	1.083981
C21	H40	1.080546
C22	H41	1.082177
C22	C24	1.389984
C23	H42	1.082676
C23	C24	1.386844
C24	H43	1.081604

Solvation input


CPCM Dielectric	-0.03113176Eh
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	-1054.06564696	Eh
Nuclear Repulsion	2021.89493404	Eh
Electronic Energy	-3075.96058100	Eh
One Electron Energy	-5451.17639340	Eh
Two Electron Energy	2375.21581239	Eh
Potential Energy	-2103.54336860	Eh
Kinetic Energy	1049.47772164	Eh
Virial Ratio	2.00437163
Dispersion correction	-0.023493510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.53106	-5.16297	0.36809
y	-4.01961	3.62333	-0.39628
z	-5.79079	5.49324	-0.29756
μ [Debye]			1.56907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06564696	Eh
Final Single Point Energy	-1054.08914047
CPCM Dielectric	-0.03113176	Eh
Nuclear Repulsion	2021.89493404	Eh
Dispersion correction	-0.023493510	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License