Pyriproxyfen_CONF409_octanol

Title:	Pyriproxyfen_CONF409_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349162
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_CONF409_octanol
O	1.755113	0.789298	0.520978
O	3.852912	-1.061973	0.954836
O	-3.342169	2.349893	-0.840265
N	4.027596	-2.248664	-1.007865
C	4.033809	0.165123	0.242222
C	2.753617	0.578907	-0.457473
C	4.521791	1.181997	1.253789
C	0.521718	1.160802	0.122441
C	0.130344	1.306139	-1.204192
C	-0.403943	1.409111	1.137684
C	-2.085678	1.919378	-0.494631
C	3.832218	-2.225258	0.292983
C	-1.176525	1.674607	-1.505955
C	-1.695285	1.793351	0.834882
C	-4.440133	1.743682	-0.302864
C	3.602357	-3.376519	1.055471
C	-4.455975	0.409256	0.087619
C	-5.587340	2.521338	-0.194889
C	3.581422	-4.587046	0.398996
C	4.005114	-3.428956	-1.627653
C	3.788168	-4.625721	-0.979279
C	-5.626241	-0.133696	0.600111
C	-6.750435	1.961772	0.311112
C	-6.776324	0.634224	0.717622
H	4.791157	0.038341	-0.536166
H	2.949289	1.497099	-1.024252
H	2.444459	-0.190540	-1.171388
H	4.674502	2.144470	0.764701
H	3.817156	1.326950	2.072789
H	5.477628	0.873701	1.678159
H	0.817057	1.131332	-2.021051
H	-0.099643	1.308688	2.172210
H	-1.476930	1.778523	-2.541165
H	-2.392979	1.997103	1.637729
H	3.446017	-3.306459	2.123686
H	-3.571738	-0.208938	-0.001674
H	-5.565552	3.557108	-0.510680
H	3.407943	-5.499779	0.954379
H	4.170979	-3.405783	-2.698841
H	3.779075	-5.556625	-1.528551
H	-5.632712	-1.170922	0.910252
H	-7.641026	2.572197	0.389451
H	-7.682686	0.202931	1.121747

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	1.413733
O1	C8	1.348373
O2	C5	1.430492
O2	C12	1.338548
O3	C11	1.372434
O3	C15	1.364484
N4	C12	1.315647
N4	C20	1.333316
C5	H25	1.093406
C5	C6	1.516470
C5	C7	1.515067
C6	H26	1.096632
C6	H27	1.094213
C7	H28	1.090359
C7	H29	1.090084
C7	H30	1.090303
C8	C9	1.390774
C8	C10	1.396146
C9	H31	1.081384
C9	C13	1.390948
C10	H32	1.083018
C10	C14	1.380903
C11	C13	1.381755
C11	C14	1.391364
C12	C16	1.399866
C13	H33	1.082913
C14	H34	1.082984
C15	C18	1.390141
C15	C17	1.390475
C16	C19	1.377234
C16	H35	1.081866
C17	H36	1.082595
C17	C22	1.388153
C18	C23	1.386341
C18	H37	1.083060
C19	H38	1.082417
C19	C21	1.394232
C20	H39	1.084201
C20	C21	1.378296
C21	H40	1.080909
C22	C24	1.387876
C22	H41	1.082620
C23	H42	1.082547
C23	C24	1.388634
C24	H43	1.082046

Solvation input


CPCM Dielectric	-0.02356889Eh
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	-1054.07842692	Eh
Nuclear Repulsion	1850.44540260	Eh
Electronic Energy	-2904.52382952	Eh
One Electron Energy	-5108.07246879	Eh
Two Electron Energy	2203.54863926	Eh
Potential Energy	-2103.56463708	Eh
Kinetic Energy	1049.48621016	Eh
Virial Ratio	2.00437568
Dispersion correction	-0.017467487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43650	-4.87114	0.56536
y	-0.93660	0.08549	-0.85111
z	1.61125	-1.76909	-0.15784
μ [Debye]			2.62794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07842692	Eh
Final Single Point Energy	-1054.09589441
CPCM Dielectric	-0.02356889	Eh
Nuclear Repulsion	1850.4454026	Eh
Dispersion correction	-0.017467487	Eh

Report data

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