Pyriproxyfen_CONF198_gas

Title:	Pyriproxyfen_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349324
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_CONF198_gas
O	1.530792	0.879343	-0.558879
O	4.529727	-0.913089	0.338947
O	-3.587185	2.201095	0.955937
N	3.458611	-2.820556	-0.359184
C	3.671941	-0.123344	-0.484497
C	2.353678	0.076496	0.253601
C	4.403136	1.176262	-0.750715
C	0.282999	1.162281	-0.134320
C	-0.492174	1.957917	-0.978979
C	-0.259467	0.718883	1.065750
C	-2.325824	1.842113	0.564294
C	4.414016	-2.245063	0.335601
C	-1.782588	2.300433	-0.631697
C	-1.565294	1.054133	1.404700
C	-4.651949	1.868160	0.176886
C	5.347583	-2.959266	1.096186
C	-5.815845	2.601818	0.377718
C	-4.628337	0.837939	-0.756319
C	5.248080	-4.332001	1.105781
C	3.379091	-4.148315	-0.342214
C	4.241181	-4.954653	0.370826
C	-6.951467	2.304041	-0.355596
C	-5.773818	0.556746	-1.487488
C	-6.937834	1.283725	-1.296517
H	3.473804	-0.646522	-1.424051
H	1.884783	-0.895546	0.440571
H	2.544492	0.560698	1.220957
H	3.802450	1.826796	-1.383165
H	4.618347	1.708486	0.176952
H	5.346459	0.987978	-1.262433
H	-0.066457	2.309924	-1.909477
H	0.309481	0.105374	1.750184
H	-2.370631	2.924414	-1.292706
H	-1.987888	0.702706	2.336766
H	6.115840	-2.437188	1.649203
H	-5.820201	3.399708	1.108735
H	-3.731778	0.253372	-0.914082
H	5.951056	-4.919699	1.681537
H	2.577104	-4.580428	-0.929656
H	4.132582	-6.029410	0.355681
H	-7.852475	2.880996	-0.193580
H	-5.749462	-0.246283	-2.212559
H	-7.824814	1.057699	-1.872345

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	1.407774
O1	C8	1.348070
O2	C5	1.427429
O2	C12	1.336995
O3	C11	1.368680
O3	C15	1.360694
N4	C12	1.314046
N4	C20	1.330246
C5	C6	1.523989
C5	H25	1.093497
C5	C7	1.514759
C6	H27	1.098471
C6	H26	1.095302
C7	H28	1.088123
C7	H30	1.089571
C7	H29	1.090937
C8	C10	1.389618
C8	C9	1.395485
C9	C13	1.379525
C9	H31	1.082114
C10	H32	1.080993
C10	C14	1.390131
C11	C13	1.391243
C11	C14	1.380435
C12	C16	1.400044
C13	H33	1.082626
C14	H34	1.082051
C15	C17	1.390411
C15	C18	1.390246
C16	C19	1.376370
C16	H35	1.081024
C17	H36	1.082143
C17	C22	1.384217
C18	C23	1.387734
C18	H37	1.081862
C19	C21	1.393449
C19	H38	1.082155
C20	C21	1.379060
C20	H39	1.083971
C21	H40	1.080336
C22	H41	1.082101
C22	C24	1.388007
C23	H42	1.082209
C23	C24	1.385605
C24	H43	1.081388

Total SCF energy

	Value	Units
Total Energy	-1054.05814970	Eh
Nuclear Repulsion	1826.76692209	Eh
Electronic Energy	-2880.82507180	Eh
One Electron Energy	-5059.50071455	Eh
Two Electron Energy	2178.67564275	Eh
Potential Energy	-2103.58230668	Eh
Kinetic Energy	1049.52415698	Eh
Virial Ratio	2.00432005
Dispersion correction	-0.017337740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12132	-4.41587	0.70545
y	-1.28296	0.54293	-0.74003
z	-2.41252	2.46859	0.05607
μ [Debye]			2.60265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0581497	Eh
Final Single Point Energy	-1054.07548744
Nuclear Repulsion	1826.76692209	Eh
Dispersion correction	-0.017337740	Eh

Report data

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