Pyriproxyfen_CONF57_octanol

Title:	Pyriproxyfen_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349126
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_CONF57_octanol
O	2.252395	1.200747	1.028440
O	4.128162	-0.700651	0.181290
O	-2.670938	0.411169	-1.300779
N	2.212968	-1.698980	-0.612659
C	3.914932	0.468261	-0.617503
C	3.400301	1.576344	0.291166
C	5.237691	0.857920	-1.239793
C	1.057209	1.068003	0.408201
C	0.072828	0.389912	1.126124
C	0.762012	1.549372	-0.861373
C	-1.467389	0.661644	-0.691158
C	3.151736	-1.613223	0.303973
C	-1.179842	0.181825	0.581715
C	-0.502765	1.350297	-1.402715
C	-3.833507	0.696120	-0.646210
C	3.214768	-2.461810	1.413788
C	-3.953367	1.742626	0.261328
C	-4.934012	-0.091934	-0.960146
C	2.230142	-3.417745	1.548629
C	1.262081	-2.617922	-0.462921
C	1.217204	-3.501484	0.596044
C	-5.182899	1.985015	0.858478
C	-6.157663	0.169428	-0.362778
C	-6.288820	1.203760	0.554179
H	3.194760	0.248845	-1.407054
H	4.155214	1.812869	1.043480
H	3.232862	2.488336	-0.290675
H	5.114101	1.753926	-1.848675
H	5.995974	1.066764	-0.483523
H	5.608208	0.066496	-1.891049
H	0.301030	0.000871	2.110837
H	1.494749	2.079001	-1.455212
H	-1.922016	-0.365520	1.149938
H	-0.723696	1.725063	-2.394334
H	4.008768	-2.364789	2.142471
H	-3.105373	2.369487	0.506840
H	-4.829913	-0.904231	-1.668756
H	2.244002	-4.089300	2.397459
H	0.498414	-2.643568	-1.232336
H	0.423635	-4.231325	0.673886
H	-5.271489	2.799552	1.565893
H	-7.010380	-0.449224	-0.611557
H	-7.243595	1.401233	1.023233

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	1.415039
O1	C8	1.353066
O2	C12	1.342105
O2	C5	1.431745
O3	C11	1.372190
O3	C15	1.364267
N4	C12	1.314859
N4	C20	1.330813
C5	H25	1.090955
C5	C7	1.512868
C5	C6	1.522620
C6	H27	1.094671
C6	H26	1.091702
C7	H28	1.090339
C7	H29	1.091125
C7	H30	1.089848
C8	C10	1.389488
C8	C9	1.394355
C9	C13	1.381616
C9	H31	1.083092
C10	H32	1.081691
C10	C14	1.390087
C11	C14	1.382409
C11	C13	1.390365
C12	C16	1.398486
C13	H33	1.083183
C14	H34	1.082852
C15	C17	1.390384
C15	C18	1.389495
C16	H35	1.082048
C16	C19	1.378942
C17	H36	1.082739
C17	C22	1.388196
C18	H37	1.082955
C18	C23	1.386535
C19	C21	1.393009
C19	H38	1.082447
C20	C21	1.379892
C20	H39	1.084364
C21	H40	1.080962
C22	H41	1.082476
C22	C24	1.387811
C23	H42	1.082473
C23	C24	1.388472
C24	H43	1.081944

Solvation input


CPCM Dielectric	-0.02527505Eh
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	-1054.07469159	Eh
Nuclear Repulsion	1966.31026282	Eh
Electronic Energy	-3020.38495441	Eh
One Electron Energy	-5340.26057062	Eh
Two Electron Energy	2319.87561621	Eh
Potential Energy	-2103.57382934	Eh
Kinetic Energy	1049.49913775	Eh
Virial Ratio	2.00435975
Dispersion correction	-0.021525497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81100	-5.44545	0.36555
y	2.82422	-2.59820	0.22602
z	-0.50363	0.82445	0.32082
μ [Debye]			1.36321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07469159	Eh
Final Single Point Energy	-1054.09621709
CPCM Dielectric	-0.02527505	Eh
Nuclear Repulsion	1966.31026282	Eh
Dispersion correction	-0.021525497	Eh

Report data

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