Pyriproxyfen_CONF85_water

Title:	Pyriproxyfen_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348990
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_CONF85_water
O	2.623592	1.645031	-1.163278
O	3.302761	-0.317185	0.811432
O	-2.355885	0.828573	1.071510
N	2.458518	-2.167565	-0.270227
C	4.184078	-0.022485	-0.278851
C	3.430186	0.520517	-1.487375
C	5.198701	0.962146	0.264248
C	1.379050	1.401585	-0.652098
C	0.487929	0.505267	-1.233656
C	0.988388	2.118004	0.471950
C	-1.149339	1.026596	0.443544
C	2.397533	-1.303289	0.719740
C	-0.768058	0.307663	-0.680784
C	-0.276573	1.942365	1.011393
C	-3.475438	0.586626	0.314490
C	1.422239	-1.343928	1.722071
C	-3.767439	1.329528	-0.823502
C	-4.341923	-0.402874	0.755674
C	0.454348	-2.319787	1.635608
C	1.509553	-3.103601	-0.340045
C	0.485209	-3.223328	0.574375
C	-4.932446	1.061208	-1.527165
C	-5.510118	-0.652572	0.048049
C	-5.807491	0.071412	-1.098110
H	4.699669	-0.930967	-0.604439
H	4.165857	0.861904	-2.217318
H	2.846185	-0.263992	-1.969027
H	5.729416	0.545767	1.120486
H	5.937714	1.186318	-0.504635
H	4.735862	1.900732	0.571259
H	0.757632	-0.057351	-2.117625
H	1.675227	2.819131	0.928987
H	-1.436172	-0.412230	-1.135675
H	-0.573716	2.503602	1.888181
H	1.424958	-0.616958	2.522837
H	-3.097640	2.110016	-1.161998
H	-4.103596	-0.973191	1.644572
H	-0.326824	-2.374937	2.382413
H	1.583301	-3.792193	-1.173576
H	-0.262407	-3.995902	0.465331
H	-5.157824	1.637418	-2.415051
H	-6.184261	-1.425788	0.392660
H	-6.713456	-0.132467	-1.653030

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	1.421325
O1	C8	1.367280
O2	C5	1.432580
O2	C12	1.341733
O3	C15	1.372959
O3	C11	1.374521
N4	C12	1.315571
N4	C20	1.334756
C5	C7	1.514567
C5	C6	1.524380
C5	H25	1.094158
C6	H26	1.091134
C6	H27	1.090184
C7	H30	1.090605
C7	H28	1.090034
C7	H29	1.089759
C8	C9	1.391292
C8	C10	1.389013
C9	H31	1.081980
C9	C13	1.386441
C10	H32	1.082686
C10	C14	1.386353
C11	C14	1.386653
C11	C13	1.387931
C12	C16	1.399113
C13	H33	1.082381
C14	H34	1.082607
C15	C17	1.390034
C15	C18	1.387281
C16	H35	1.081535
C16	C19	1.377167
C17	H36	1.082761
C17	C22	1.387220
C18	H37	1.082682
C18	C23	1.388439
C19	C21	1.394114
C19	H38	1.082122
C20	H39	1.083684
C20	C21	1.378325
C21	H40	1.080597
C22	C24	1.389060
C22	H41	1.082199
C23	C24	1.387899
C23	H42	1.082168
C24	H43	1.081793

Solvation input


CPCM Dielectric	-0.02749275Eh
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	-1054.06363077	Eh
Nuclear Repulsion	2019.83217169	Eh
Electronic Energy	-3073.89580246	Eh
One Electron Energy	-5447.41725254	Eh
Two Electron Energy	2373.52145008	Eh
Potential Energy	-2103.53346987	Eh
Kinetic Energy	1049.46983910	Eh
Virial Ratio	2.00437725
Dispersion correction	-0.023553143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40734	-5.68874	-0.28140
y	-1.09497	0.26035	-0.83463
z	-2.99132	2.45973	-0.53159
μ [Debye]			2.61494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06363077	Eh
Final Single Point Energy	-1054.08718391
CPCM Dielectric	-0.02749275	Eh
Nuclear Repulsion	2019.83217169	Eh
Dispersion correction	-0.023553143	Eh

Report data

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