Pyriproxyfen_CONF102_gas

Title:	Pyriproxyfen_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349372
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_CONF102_gas
O	2.363418	1.903393	-0.690360
O	3.129730	-0.277843	0.984124
O	-2.558564	-0.407811	0.186235
N	3.223691	-1.968935	-0.564166
C	4.097328	0.468263	0.253023
C	3.479622	1.093844	-0.994405
C	4.644269	1.502208	1.217311
C	1.159729	1.299626	-0.509786
C	0.391708	1.716199	0.572716
C	0.650853	0.336354	-1.372561
C	-1.352928	0.195753	-0.057308
C	2.659281	-1.428199	0.492715
C	-0.858707	1.171049	0.798689
C	-0.602477	-0.213557	-1.144115
C	-3.693737	0.342639	0.152259
C	1.563169	-1.991851	1.154580
C	-3.800403	1.532416	-0.558540
C	-4.788338	-0.155395	0.849853
C	1.059538	-3.173046	0.662463
C	2.726896	-3.115197	-1.023510
C	1.650972	-3.761832	-0.453909
C	-5.007540	2.216700	-0.560742
C	-5.986918	0.537484	0.833705
C	-6.104512	1.729177	0.131939
H	4.905473	-0.190166	-0.083878
H	4.220872	1.748713	-1.457626
H	3.240386	0.316215	-1.722927
H	5.425530	2.088159	0.733075
H	3.867062	2.187660	1.552664
H	5.081338	1.022725	2.092391
H	0.790516	2.463451	1.245898
H	1.216322	0.001590	-2.231779
H	-1.444988	1.495083	1.649346
H	-0.992401	-0.970840	-1.811252
H	1.123495	-1.490883	2.005245
H	-2.955484	1.925253	-1.108502
H	-4.690960	-1.083083	1.398458
H	0.203850	-3.634362	1.137495
H	3.220628	-3.527844	-1.896164
H	1.280787	-4.688267	-0.868893
H	-5.085555	3.142444	-1.115765
H	-6.833834	0.144139	1.380621
H	-7.040572	2.270671	0.125048

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	C8	1.358679
O1	C6	1.411993
O2	C12	1.336459
O2	C5	1.423878
O3	C15	1.361230
O3	C11	1.370095
N4	C20	1.331059
N4	C12	1.314516
C5	C7	1.515928
C5	C6	1.526103
C5	H25	1.095504
C6	H27	1.092101
C6	H26	1.092190
C7	H30	1.089357
C7	H29	1.089200
C7	H28	1.090042
C8	C9	1.391115
C8	C10	1.389686
C9	H31	1.081946
C9	C13	1.382675
C10	C14	1.387597
C10	H32	1.081701
C11	C14	1.382701
C11	C13	1.388592
C12	C16	1.399010
C13	H33	1.082747
C14	H34	1.081938
C15	C18	1.390261
C15	C17	1.390030
C16	C19	1.375153
C16	H35	1.080700
C17	C22	1.387598
C17	H36	1.081974
C18	C23	1.384535
C18	H37	1.082153
C19	C21	1.393826
C19	H38	1.081975
C20	H39	1.084239
C20	C21	1.378475
C21	H40	1.080523
C22	C24	1.385941
C22	H41	1.082192
C23	C24	1.387961
C23	H42	1.082176
C24	H43	1.081421

Total SCF energy

	Value	Units
Total Energy	-1054.05296940	Eh
Nuclear Repulsion	1994.44660884	Eh
Electronic Energy	-3048.49957824	Eh
One Electron Energy	-5395.24638430	Eh
Two Electron Energy	2346.74680606	Eh
Potential Energy	-2103.59688806	Eh
Kinetic Energy	1049.54391866	Eh
Virial Ratio	2.00429620
Dispersion correction	-0.022741786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23791	-4.98146	0.25644
y	3.09629	-3.32754	-0.23125
z	0.62231	-0.70040	-0.07809
μ [Debye]			0.89988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0529694	Eh
Final Single Point Energy	-1054.07571118
Nuclear Repulsion	1994.44660884	Eh
Dispersion correction	-0.022741786	Eh

Report data

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