Pyriproxyfen_CONF452_gas

Title:	Pyriproxyfen_CONF452_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349282
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_CONF452_gas
O	1.601428	0.721931	0.075796
O	4.193851	-0.513352	0.174003
O	-3.772995	1.089543	1.180586
N	3.910114	-2.615667	-0.704626
C	3.618728	0.052840	-0.999504
C	2.103792	-0.056536	-0.981513
C	4.112219	1.484654	-1.077147
C	0.269337	0.769617	0.273791
C	-0.173909	1.592846	1.307654
C	-0.666148	0.062949	-0.476192
C	-2.451134	0.998123	0.836594
C	4.326358	-1.838089	0.270920
C	-1.522901	1.711695	1.582038
C	-2.019900	0.173789	-0.187962
C	-4.693760	1.422722	0.235474
C	4.926651	-2.327103	1.438134
C	-5.987068	0.952930	0.430794
C	-4.399507	2.225285	-0.860866
C	5.089581	-3.688248	1.551923
C	4.076053	-3.929866	-0.577484
C	4.658510	-4.522688	0.522015
C	-6.983202	1.289147	-0.470800
C	-5.406966	2.548040	-1.757740
C	-6.700124	2.083419	-1.572691
H	3.957626	-0.501989	-1.879678
H	1.722546	0.301339	-1.948004
H	1.808645	-1.106215	-0.880710
H	3.700868	1.974463	-1.959901
H	3.818661	2.062094	-0.202421
H	5.198235	1.510513	-1.158023
H	0.552458	2.143004	1.891242
H	-0.364781	-0.589760	-1.283450
H	-1.861270	2.353758	2.384690
H	-2.736290	-0.390994	-0.770915
H	5.246509	-1.644479	2.212831
H	-6.201785	0.329563	1.288830
H	-3.396271	2.600186	-1.015031
H	5.549401	-4.104553	2.438646
H	3.721261	-4.532238	-1.406029
H	4.770100	-5.595804	0.577237
H	-7.987633	0.918372	-0.313694
H	-5.173473	3.175330	-2.608011
H	-7.479389	2.339573	-2.277400

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	1.405803
O1	C8	1.347569
O2	C5	1.424240
O2	C12	1.334870
O3	C11	1.368943
O3	C15	1.360902
N4	C20	1.330722
N4	C12	1.315134
C5	C6	1.518986
C5	H25	1.094255
C5	C7	1.516461
C6	H27	1.095034
C6	H26	1.098876
C7	H30	1.089330
C7	H28	1.090127
C7	H29	1.088466
C8	C10	1.391757
C8	C9	1.393932
C9	H31	1.082062
C9	C13	1.381735
C10	C14	1.388527
C10	H32	1.080979
C11	C14	1.383909
C11	C13	1.387980
C12	C16	1.400669
C13	H33	1.082122
C14	H34	1.082603
C15	C18	1.390199
C15	C17	1.389784
C16	H35	1.080944
C16	C19	1.375576
C17	C22	1.384990
C17	H36	1.082089
C18	C23	1.386913
C18	H37	1.082035
C19	H38	1.082138
C19	C21	1.393852
C20	C21	1.378257
C20	H39	1.084074
C21	H40	1.080315
C22	C24	1.387503
C22	H41	1.082145
C23	H42	1.082115
C23	C24	1.386497
C24	H43	1.081427

Total SCF energy

	Value	Units
Total Energy	-1054.05747865	Eh
Nuclear Repulsion	1843.43069054	Eh
Electronic Energy	-2897.48816919	Eh
One Electron Energy	-5092.98463735	Eh
Two Electron Energy	2195.49646816	Eh
Potential Energy	-2103.58487255	Eh
Kinetic Energy	1049.52739390	Eh
Virial Ratio	2.00431631
Dispersion correction	-0.017446512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.70626	-4.10986	0.59641
y	1.31141	-1.75425	-0.44284
z	-6.45941	6.01137	-0.44804
μ [Debye]			2.20499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05747865	Eh
Final Single Point Energy	-1054.07492516
Nuclear Repulsion	1843.43069054	Eh
Dispersion correction	-0.017446512	Eh

Report data

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