Pyriproxyfen_CONF220_gas

Title:	Pyriproxyfen_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349317
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_CONF220_gas
O	1.567872	0.896281	-0.586127
O	4.524900	-0.953639	0.334947
O	-3.544029	2.292438	0.879554
N	3.392583	-2.845199	-0.307358
C	3.682838	-0.161391	-0.502620
C	2.379202	0.098539	0.242890
C	4.449715	1.107083	-0.814066
C	0.322021	1.200494	-0.171044
C	-0.449535	1.970406	-1.042566
C	-0.221676	0.801561	1.044135
C	-2.283307	1.914668	0.503429
C	4.365181	-2.280743	0.372483
C	-1.738886	2.329083	-0.707704
C	-1.526235	1.153323	1.370943
C	-4.613008	1.894103	0.137828
C	5.272827	-3.001964	1.157428
C	-5.791174	2.608714	0.324656
C	-4.579727	0.820558	-0.744659
C	5.128737	-4.369859	1.206764
C	3.269653	-4.168555	-0.251533
C	4.103881	-4.980999	0.487212
C	-6.931818	2.247544	-0.371143
C	-5.731248	0.475444	-1.438478
C	-6.909565	1.182066	-1.260652
H	3.458813	-0.704810	-1.424612
H	1.887123	-0.854194	0.466413
H	2.593730	0.608212	1.191997
H	5.384501	0.874823	-1.323441
H	3.864776	1.753579	-1.465185
H	4.685315	1.663102	0.094443
H	-0.022046	2.288155	-1.984490
H	0.345488	0.210918	1.749847
H	-2.325786	2.931739	-1.389183
H	-1.950599	0.836467	2.314555
H	6.055647	-2.488623	1.698074
H	-5.802494	3.441563	1.015496
H	-3.671466	0.251542	-0.891866
H	5.810234	-4.963165	1.802270
H	2.454444	-4.591246	-0.827513
H	3.960679	-6.051690	0.503050
H	-7.844325	2.809370	-0.220630
H	-5.699939	-0.361893	-2.123362
H	-7.801280	0.905412	-1.806290

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	1.407806
O1	C8	1.347956
O2	C5	1.427671
O2	C12	1.337208
O3	C15	1.360715
O3	C11	1.368795
N4	C12	1.314055
N4	C20	1.330225
C5	C6	1.524079
C5	H25	1.093417
C5	C7	1.514637
C6	H27	1.098450
C6	H26	1.095356
C7	H29	1.088148
C7	H28	1.089602
C7	H30	1.090896
C8	C10	1.389753
C8	C9	1.395569
C9	C13	1.379568
C9	H31	1.082096
C10	H32	1.081001
C10	C14	1.390113
C11	C13	1.391035
C11	C14	1.380357
C12	C16	1.400043
C13	H33	1.082617
C14	H34	1.082075
C15	C17	1.390557
C15	C18	1.390104
C16	C19	1.376348
C16	H35	1.081029
C17	H36	1.082139
C17	C22	1.384070
C18	C23	1.387980
C18	H37	1.081844
C19	H38	1.082163
C19	C21	1.393405
C20	H39	1.083968
C20	C21	1.379038
C21	H40	1.080341
C22	H41	1.082114
C22	C24	1.388152
C23	H42	1.082211
C23	C24	1.385412
C24	H43	1.081394

Total SCF energy

	Value	Units
Total Energy	-1054.05817005	Eh
Nuclear Repulsion	1828.13133644	Eh
Electronic Energy	-2882.18950649	Eh
One Electron Energy	-5062.22474083	Eh
Two Electron Energy	2180.03523434	Eh
Potential Energy	-2103.58145822	Eh
Kinetic Energy	1049.52328817	Eh
Virial Ratio	2.00432090
Dispersion correction	-0.017346115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10575	-4.40695	0.69880
y	-1.58703	0.82306	-0.76397
z	-2.31853	2.40617	0.08765
μ [Debye]			2.64111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05817005	Eh
Final Single Point Energy	-1054.07551617
Nuclear Repulsion	1828.13133644	Eh
Dispersion correction	-0.017346115	Eh

Report data

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