Pyriproxyfen_CONF117_gas

Title:	Pyriproxyfen_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349363
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_CONF117_gas
O	2.616978	2.037630	-0.157284
O	2.555823	-0.630279	1.066762
O	-2.749990	1.381432	-1.194672
N	3.117463	-2.053907	-0.643430
C	3.748598	0.116113	0.840539
C	3.603563	1.052314	-0.354443
C	4.036893	0.856851	2.131330
C	1.316541	1.789681	-0.435407
C	0.397488	2.651562	0.162260
C	0.852599	0.798477	-1.292424
C	-1.413202	1.513208	-0.920396
C	2.266019	-1.671484	0.283075
C	-0.955877	2.519540	-0.080479
C	-0.509712	0.657178	-1.520125
C	-3.582107	0.907235	-0.230684
C	1.034140	-2.300145	0.500603
C	-3.142297	0.330744	0.955409
C	-4.945052	1.008301	-0.493114
C	0.715965	-3.376733	-0.294410
C	2.795158	-3.100191	-1.401478
C	1.614799	-3.800150	-1.272434
C	-4.075219	-0.135201	1.872237
C	-5.860510	0.535204	0.430104
C	-5.433743	-0.037184	1.621163
H	4.575500	-0.563685	0.610555
H	4.545651	1.592395	-0.473474
H	3.454354	0.482535	-1.274248
H	3.224934	1.530818	2.400396
H	4.188432	0.156371	2.951635
H	4.945763	1.449655	2.027235
H	0.758633	3.431889	0.819224
H	1.524986	0.116509	-1.793299
H	-1.659272	3.196908	0.386960
H	-0.865745	-0.124843	-2.177810
H	0.362589	-1.932901	1.263610
H	-2.085672	0.242496	1.170137
H	-5.274130	1.458200	-1.420753
H	-0.229260	-3.886175	-0.160681
H	3.526168	-3.383144	-2.150330
H	1.398226	-4.641264	-1.914979
H	-3.726114	-0.580858	2.794698
H	-6.918304	0.620230	0.218019
H	-6.152317	-0.401447	2.342567

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	1.352763
O1	C6	1.408215
O2	C12	1.335013
O2	C5	1.425128
O3	C15	1.358880
O3	C11	1.370983
N4	C12	1.315149
N4	C20	1.331626
C5	H25	1.094890
C5	C7	1.515898
C5	C6	1.524956
C6	H27	1.092224
C6	H26	1.092422
C7	H29	1.089283
C7	H28	1.088993
C7	H30	1.090090
C8	C10	1.390038
C8	C9	1.394526
C9	H31	1.082099
C9	C13	1.381285
C10	H32	1.080768
C10	C14	1.388418
C11	C14	1.381578
C11	C13	1.388276
C12	C16	1.400021
C13	H33	1.082632
C14	H34	1.082066
C15	C18	1.391655
C15	C17	1.390177
C16	H35	1.080754
C16	C19	1.375617
C17	H36	1.081828
C17	C22	1.388532
C18	C23	1.383552
C18	H37	1.082227
C19	H38	1.082065
C19	C21	1.394172
C20	H39	1.084074
C20	C21	1.378348
C21	H40	1.080389
C22	H41	1.082321
C22	C24	1.385003
C23	H42	1.082191
C23	C24	1.388661
C24	H43	1.081416

Total SCF energy

	Value	Units
Total Energy	-1054.05462642	Eh
Nuclear Repulsion	1979.08702025	Eh
Electronic Energy	-3033.14164666	Eh
One Electron Energy	-5364.24541271	Eh
Two Electron Energy	2331.10376605	Eh
Potential Energy	-2103.58814704	Eh
Kinetic Energy	1049.53352062	Eh
Virial Ratio	2.00430773
Dispersion correction	-0.021472267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43762	-4.95839	0.47923
y	-2.15280	1.47297	-0.67983
z	5.36938	-5.19792	0.17147
μ [Debye]			2.15863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05462642	Eh
Final Single Point Energy	-1054.07609868
Nuclear Repulsion	1979.08702025	Eh
Dispersion correction	-0.021472267	Eh

Report data

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