Pyriproxyfen_CONF177_octanol

Title:	Pyriproxyfen_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349207
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_CONF177_octanol
O	1.915979	1.690204	-1.029821
O	3.073873	-0.473426	0.494672
O	-3.086303	0.110010	0.641272
N	4.102126	-2.204648	-0.615928
C	3.864674	0.481617	-0.214729
C	3.075572	1.777166	-0.222983
C	5.213055	0.669001	0.452731
C	0.714686	1.314608	-0.535048
C	-0.295102	1.157450	-1.486073
C	0.414390	1.109192	0.807480
C	-1.861852	0.574473	0.231151
C	3.236989	-1.783097	0.280197
C	-1.572226	0.784725	-1.111190
C	-0.874399	0.749091	1.183201
C	-4.228232	0.757269	0.271877
C	2.442814	-2.643259	1.048496
C	-5.374996	-0.021863	0.169259
C	-4.287101	2.129029	0.053646
C	2.580115	-3.997601	0.841629
C	4.221349	-3.519490	-0.804384
C	3.490052	-4.458784	-0.109025
C	-6.585993	0.576867	-0.141318
C	-5.506877	2.712748	-0.262544
C	-6.659792	1.946419	-0.360208
H	4.007327	0.150895	-1.246877
H	2.852874	2.115322	0.793084
H	3.696649	2.547619	-0.683579
H	5.806088	1.400567	-0.097029
H	5.106845	1.022581	1.479768
H	5.776382	-0.263170	0.466513
H	-0.068264	1.315711	-2.533341
H	1.157964	1.218871	1.583248
H	-2.331826	0.647099	-1.870809
H	-1.098318	0.586474	2.230297
H	1.744130	-2.246916	1.773397
H	-5.315978	-1.089813	0.339595
H	-3.401291	2.745911	0.137164
H	1.982631	-4.694964	1.414830
H	4.943541	-3.829055	-1.551316
H	3.625984	-5.514286	-0.298345
H	-7.475650	-0.035260	-0.217000
H	-5.551448	3.781854	-0.427433
H	-7.605678	2.410954	-0.605922

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	1.415347
O1	C8	1.352397
O2	C5	1.428539
O2	C12	1.337103
O3	C15	1.363598
O3	C11	1.372299
N4	C12	1.314993
N4	C20	1.333619
C5	H25	1.093186
C5	C6	1.516970
C5	C7	1.516162
C6	H27	1.091551
C6	H26	1.093771
C7	H28	1.090465
C7	H30	1.089252
C7	H29	1.091377
C8	C9	1.396001
C8	C10	1.390955
C9	C13	1.382211
C9	H31	1.083177
C10	H32	1.080161
C10	C14	1.389898
C11	C13	1.389233
C11	C14	1.382734
C12	C16	1.400313
C13	H33	1.083030
C14	H34	1.083048
C15	C17	1.390196
C15	C18	1.390257
C16	C19	1.376912
C16	H35	1.082002
C17	C22	1.386164
C17	H36	1.083058
C18	H37	1.082672
C18	C23	1.388725
C19	H38	1.082526
C19	C21	1.394424
C20	H39	1.084112
C20	C21	1.378620
C21	H40	1.080927
C22	H41	1.082551
C22	C24	1.388896
C23	C24	1.387808
C23	H42	1.082665
C24	H43	1.082067

Solvation input


CPCM Dielectric	-0.02368416Eh
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	-1054.07551881	Eh
Nuclear Repulsion	1891.04383435	Eh
Electronic Energy	-2945.11935316	Eh
One Electron Energy	-5189.47954001	Eh
Two Electron Energy	2244.36018685	Eh
Potential Energy	-2103.55918178	Eh
Kinetic Energy	1049.48366297	Eh
Virial Ratio	2.00437535
Dispersion correction	-0.018740630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42696	-6.75898	0.66798
y	2.33633	-2.31723	0.01909
z	0.92737	-0.53593	0.39145
μ [Debye]			1.96852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07551881	Eh
Final Single Point Energy	-1054.09425944
CPCM Dielectric	-0.02368416	Eh
Nuclear Repulsion	1891.04383435	Eh
Dispersion correction	-0.018740630	Eh

Report data

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