Pyriproxyfen_CONF16_water

Title:	Pyriproxyfen_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349081
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_CONF16_water
O	2.651751	1.360216	0.883914
O	3.742566	-1.097282	0.224382
O	-2.536675	1.749206	-0.936948
N	1.654685	-1.642520	-0.575894
C	3.908446	-0.025422	-0.712692
C	3.784810	1.296702	0.036524
C	5.278442	-0.147261	-1.341548
C	1.401558	1.460400	0.365958
C	0.356878	1.258580	1.267545
C	1.109006	1.747480	-0.961145
C	-1.245166	1.606800	-0.481122
C	2.504830	-1.594190	0.427528
C	-0.958905	1.342808	0.853273
C	-0.214677	1.804770	-1.381886
C	-3.492497	0.835477	-0.580062
C	2.208423	-2.068545	1.706442
C	-4.799295	1.300716	-0.506016
C	-3.206843	-0.503711	-0.344041
C	0.945753	-2.580017	1.926099
C	0.435422	-2.125084	-0.344933
C	0.024494	-2.603787	0.882603
C	-5.822336	0.420446	-0.186521
C	-4.239954	-1.370100	-0.014665
C	-5.549028	-0.916476	0.068948
H	3.149335	-0.100541	-1.491687
H	4.638798	1.421135	0.704394
H	3.808491	2.126341	-0.677182
H	5.440960	0.675117	-2.038534
H	6.070870	-0.113902	-0.592366
H	5.368740	-1.077027	-1.902384
H	0.580201	1.040344	2.304230
H	1.887998	1.914267	-1.692529
H	-1.753058	1.196106	1.574263
H	-0.435932	2.015914	-2.420351
H	2.944558	-2.019895	2.497299
H	-5.011340	2.344665	-0.697680
H	-2.194140	-0.878241	-0.414448
H	0.675768	-2.949432	2.906455
H	-0.239699	-2.137353	-1.193123
H	-0.978628	-2.983205	1.017829
H	-6.838386	0.787971	-0.128380
H	-4.012097	-2.411068	0.173380
H	-6.348291	-1.597774	0.327413

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	1.416307
O1	C8	1.356944
O2	C12	1.349139
O2	C5	1.433355
O3	C15	1.369622
O3	C11	1.376972
N4	C20	1.331470
N4	C12	1.316031
C5	H25	1.090287
C5	C6	1.524671
C5	C7	1.512347
C6	H26	1.091251
C6	H27	1.094641
C7	H29	1.091022
C7	H30	1.089567
C7	H28	1.090187
C8	C10	1.388958
C8	C9	1.394613
C9	C13	1.382028
C9	H31	1.082689
C10	H32	1.081466
C10	C14	1.390123
C11	C13	1.390053
C11	C14	1.382923
C12	C16	1.395884
C13	H33	1.082602
C14	H34	1.082564
C15	C17	1.389119
C15	C18	1.389507
C16	H35	1.081534
C16	C19	1.379923
C17	H36	1.082371
C17	C22	1.386927
C18	H37	1.082034
C18	C23	1.387961
C19	H38	1.081877
C19	C21	1.392181
C20	H39	1.084143
C20	C21	1.380168
C21	H40	1.080971
C22	H41	1.082041
C22	C24	1.388280
C23	C24	1.387963
C23	H42	1.082079
C24	H43	1.081569

Solvation input


CPCM Dielectric	-0.03087200Eh
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	-1054.06506157	Eh
Nuclear Repulsion	2018.57205912	Eh
Electronic Energy	-3072.63712068	Eh
One Electron Energy	-5444.62282763	Eh
Two Electron Energy	2371.98570694	Eh
Potential Energy	-2103.54040985	Eh
Kinetic Energy	1049.47534828	Eh
Virial Ratio	2.00437334
Dispersion correction	-0.023727968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35976	-6.12532	0.23444
y	-2.33816	2.04891	-0.28925
z	-1.69679	1.90362	0.20682
μ [Debye]			1.08260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06506157	Eh
Final Single Point Energy	-1054.08878954
CPCM Dielectric	-0.030872	Eh
Nuclear Repulsion	2018.57205912	Eh
Dispersion correction	-0.023727968	Eh

Report data

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