Pyriproxyfen_CONF156_gas

Title:	Pyriproxyfen_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349346
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_CONF156_gas
O	2.178125	1.767532	-1.294283
O	2.947366	-0.271802	0.526485
O	-2.625186	0.162888	0.869976
N	3.537866	-2.321918	-0.312697
C	3.907458	0.371780	-0.302242
C	3.366976	1.772799	-0.535053
C	5.271614	0.390948	0.361991
C	1.012406	1.387443	-0.708461
C	0.210866	0.493731	-1.409525
C	0.571126	1.887113	0.511161
C	-1.441919	0.589119	0.324478
C	2.708761	-1.578405	0.384698
C	-1.013577	0.098186	-0.899490
C	-0.652639	1.486153	1.025213
C	-3.796202	0.641446	0.368819
C	1.559247	-2.076144	1.008152
C	-3.880503	1.748290	-0.467027
C	-4.950521	-0.031967	0.755451
C	1.306745	-3.423895	0.892894
C	3.273074	-3.621526	-0.420492
C	2.181601	-4.228282	0.164592
C	-5.126195	2.171112	-0.910649
C	-6.183951	0.404286	0.305192
C	-6.281671	1.507222	-0.532483
H	3.978084	-0.148748	-1.261727
H	3.246434	2.292730	0.422762
H	4.091172	2.342143	-1.120180
H	5.994516	0.918219	-0.261890
H	5.236113	0.885734	1.333610
H	5.636041	-0.624593	0.505212
H	0.559342	0.102156	-2.356092
H	1.170746	2.591457	1.072273
H	-1.629199	-0.604579	-1.446090
H	-0.996525	1.873211	1.975712
H	0.896868	-1.409140	1.542894
H	-2.990623	2.282472	-0.771884
H	-4.870071	-0.892093	1.407261
H	0.427457	-3.849470	1.358341
H	3.979523	-4.200605	-1.004380
H	2.014443	-5.289860	0.052706
H	-5.185726	3.034529	-1.560346
H	-7.076720	-0.126190	0.609508
H	-7.247270	1.844084	-0.883891

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	1.410611
O1	C8	1.358880
O2	C12	1.335757
O2	C5	1.422239
O3	C11	1.370898
O3	C15	1.360682
N4	C12	1.313996
N4	C20	1.330682
C5	H25	1.093869
C5	C6	1.519597
C5	C7	1.517397
C6	H27	1.091323
C6	H26	1.096480
C7	H28	1.090793
C7	H29	1.090925
C7	H30	1.088413
C8	C10	1.389919
C8	C9	1.390208
C9	C13	1.384143
C9	H31	1.082015
C10	C14	1.386585
C10	H32	1.081892
C11	C14	1.385158
C11	C13	1.386575
C12	C16	1.399222
C13	H33	1.082424
C14	H34	1.082368
C15	C17	1.389550
C15	C18	1.391194
C16	H35	1.081476
C16	C19	1.376036
C17	H36	1.081746
C17	C22	1.388282
C18	H37	1.082195
C18	C23	1.383618
C19	C21	1.393856
C19	H38	1.082082
C20	H39	1.084125
C20	C21	1.379054
C21	H40	1.080467
C22	H41	1.082192
C22	C24	1.385238
C23	H42	1.082150
C23	C24	1.388422
C24	H43	1.081363

Total SCF energy

	Value	Units
Total Energy	-1054.05305368	Eh
Nuclear Repulsion	1953.32148709	Eh
Electronic Energy	-3007.37454078	Eh
One Electron Energy	-5312.92553246	Eh
Two Electron Energy	2305.55099168	Eh
Potential Energy	-2103.59160282	Eh
Kinetic Energy	1049.53854913	Eh
Virial Ratio	2.00430142
Dispersion correction	-0.020929989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.77290	-6.37181	0.40110
y	1.25286	-1.35008	-0.09722
z	-0.13289	0.23354	0.10065
μ [Debye]			1.07977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05305368	Eh
Final Single Point Energy	-1054.07398367
Nuclear Repulsion	1953.32148709	Eh
Dispersion correction	-0.020929989	Eh

Report data

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