Pyriproxyfen_CONF161_gas

Title:	Pyriproxyfen_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349340
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_CONF161_gas
O	2.355557	1.786411	-1.176160
O	2.750665	-0.570331	0.385639
O	-2.784911	2.200949	0.753633
N	3.233532	-2.606708	-0.552117
C	3.819623	0.026299	-0.338589
C	3.506145	1.511516	-0.417728
C	5.152371	-0.212938	0.349110
C	1.125771	1.856693	-0.618139
C	0.838295	1.761197	0.738638
C	0.080741	2.074000	-1.516327
C	-1.505038	2.069638	0.281956
C	2.460313	-1.861483	0.204683
C	-0.475470	1.861598	1.179353
C	-1.222452	2.182911	-1.073322
C	-3.728258	1.298172	0.372769
C	1.319059	-2.345441	0.855207
C	-5.054178	1.681524	0.544582
C	-3.426607	0.040712	-0.138212
C	1.010652	-3.676945	0.694607
C	2.915712	-3.890003	-0.702442
C	1.824258	-4.480944	-0.101651
C	-6.072478	0.809797	0.200192
C	-4.460139	-0.818801	-0.483257
C	-5.784256	-0.444305	-0.320584
H	3.851951	-0.385807	-1.351299
H	3.462007	1.953803	0.583855
H	4.331049	2.001709	-0.939541
H	5.375192	-1.276893	0.393948
H	5.958720	0.269639	-0.204732
H	5.153852	0.185030	1.364982
H	1.609100	1.579579	1.472269
H	0.304868	2.159739	-2.571486
H	-0.695868	1.777478	2.235593
H	-2.021419	2.353435	-1.783690
H	0.708979	-1.681793	1.452282
H	-5.274762	2.661765	0.946569
H	-2.399412	-0.272857	-0.269576
H	0.137797	-4.091209	1.182023
H	3.577822	-4.469168	-1.335962
H	1.612618	-5.529986	-0.249947
H	-7.101069	1.117775	0.335291
H	-4.218902	-1.795110	-0.883160
H	-6.582517	-1.120236	-0.594959

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	1.405219
O1	C8	1.352295
O2	C12	1.335711
O2	C5	1.422373
O3	C15	1.360135
O3	C11	1.370327
N4	C12	1.313763
N4	C20	1.330584
C5	H25	1.093827
C5	C6	1.520000
C5	C7	1.518678
C6	H27	1.092266
C6	H26	1.095780
C7	H29	1.090789
C7	H30	1.091044
C7	H28	1.087961
C8	C9	1.390182
C8	C10	1.395010
C9	H31	1.079509
C9	C13	1.389348
C10	C14	1.380734
C10	H32	1.082102
C11	C14	1.389052
C11	C13	1.381525
C12	C16	1.399949
C13	H33	1.082264
C14	H34	1.082612
C15	C17	1.390878
C15	C18	1.390432
C16	C19	1.376158
C16	H35	1.081261
C17	H36	1.082184
C17	C22	1.383997
C18	C23	1.387807
C18	H37	1.081994
C19	C21	1.393699
C19	H38	1.082158
C20	H39	1.084052
C20	C21	1.378925
C21	H40	1.080404
C22	H41	1.082174
C22	C24	1.388183
C23	H42	1.082265
C23	C24	1.385639
C24	H43	1.081381

Total SCF energy

	Value	Units
Total Energy	-1054.05484138	Eh
Nuclear Repulsion	1929.49341017	Eh
Electronic Energy	-2983.54825155	Eh
One Electron Energy	-5265.09494737	Eh
Two Electron Energy	2281.54669581	Eh
Potential Energy	-2103.58398726	Eh
Kinetic Energy	1049.52914587	Eh
Virial Ratio	2.00431212
Dispersion correction	-0.019366297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.46692	-6.88740	0.57951
y	-4.62691	3.97799	-0.64892
z	0.46066	-0.33152	0.12914
μ [Debye]			2.23564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05484138	Eh
Final Single Point Energy	-1054.07420768
Nuclear Repulsion	1929.49341017	Eh
Dispersion correction	-0.019366297	Eh

Report data

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