Pyriproxyfen_CONF61_octanol

Title:	Pyriproxyfen_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349121
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_CONF61_octanol
O	2.392666	1.482774	0.328756
O	4.020858	-0.701631	-0.219235
O	-2.873461	-0.099267	0.514348
N	2.032785	-1.838087	0.010095
C	3.519198	0.052985	-1.324967
C	3.192700	1.460923	-0.837076
C	4.594921	0.098769	-2.388459
C	1.088347	1.125942	0.278544
C	0.355030	0.950926	-0.890030
C	0.467976	0.920589	1.508240
C	-1.583540	0.353514	0.401796
C	3.179509	-1.443631	0.518166
C	-0.972713	0.552147	-0.826248
C	-0.862374	0.547031	1.571009
C	-3.872759	0.467842	-0.220645
C	3.603198	-1.785656	1.805855
C	-3.858277	1.797790	-0.626425
C	-4.960417	-0.345402	-0.517496
C	2.759066	-2.557224	2.575602
C	1.222234	-2.571774	0.768876
C	1.530122	-2.959093	2.056986
C	-4.933601	2.299053	-1.347127
C	-6.032075	0.173598	-1.228127
C	-6.022232	1.494840	-1.654773
H	2.631391	-0.433399	-1.730993
H	4.114714	1.971662	-0.552286
H	2.744553	2.039015	-1.652229
H	5.519992	0.536047	-2.009002
H	4.813732	-0.901038	-2.763393
H	4.260604	0.700799	-3.234035
H	0.797917	1.096297	-1.865972
H	1.035883	1.049585	2.421363
H	-1.519074	0.395967	-1.748162
H	-1.334849	0.388254	2.532415
H	4.559961	-1.445911	2.179764
H	-3.024481	2.445364	-0.386967
H	-4.964423	-1.377859	-0.190000
H	3.049430	-2.836708	3.580208
H	0.281083	-2.862945	0.316160
H	0.837353	-3.554304	2.635082
H	-4.916309	3.333784	-1.665169
H	-6.875336	-0.465753	-1.456367
H	-6.855175	1.894177	-2.218321

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	1.414106
O1	C8	1.353181
O2	C12	1.342458
O2	C5	1.429598
O3	C11	1.371705
O3	C15	1.363974
N4	C12	1.314803
N4	C20	1.330804
C5	H25	1.090701
C5	C6	1.525427
C5	C7	1.513371
C6	H26	1.091819
C6	H27	1.095217
C7	H30	1.090508
C7	H28	1.091309
C7	H29	1.089985
C8	C9	1.390665
C8	C10	1.392545
C9	C13	1.387802
C9	H31	1.081547
C10	C14	1.383227
C10	H32	1.083029
C11	C14	1.387295
C11	C13	1.385878
C12	C16	1.398083
C13	H33	1.082972
C14	H34	1.082933
C15	C18	1.390139
C15	C17	1.390550
C16	H35	1.081957
C16	C19	1.378545
C17	H36	1.082547
C17	C22	1.388163
C18	H37	1.083161
C18	C23	1.386654
C19	H38	1.082430
C19	C21	1.393113
C20	C21	1.379869
C20	H39	1.084204
C21	H40	1.080926
C22	H41	1.082644
C22	C24	1.387992
C23	H42	1.082567
C23	C24	1.388454
C24	H43	1.082058

Solvation input


CPCM Dielectric	-0.02509891Eh
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	-1054.07398327	Eh
Nuclear Repulsion	1974.26713314	Eh
Electronic Energy	-3028.34111640	Eh
One Electron Energy	-5356.16475235	Eh
Two Electron Energy	2327.82363594	Eh
Potential Energy	-2103.57313822	Eh
Kinetic Energy	1049.49915495	Eh
Virial Ratio	2.00435906
Dispersion correction	-0.021799269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94634	-4.59105	0.35529
y	2.14263	-1.84251	0.30012
z	-7.18979	6.63176	-0.55803
μ [Debye]			1.84644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07398327	Eh
Final Single Point Energy	-1054.09578254
CPCM Dielectric	-0.02509891	Eh
Nuclear Repulsion	1974.26713314	Eh
Dispersion correction	-0.021799269	Eh

Report data

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