Pyriproxyfen_CONF188_gas

Title:	Pyriproxyfen_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349327
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_CONF188_gas
O	2.125362	1.805229	-0.523282
O	2.751372	-0.713466	0.652282
O	-3.159494	0.328189	-0.976153
N	4.218050	-2.169105	-0.341899
C	3.718874	0.326166	0.574434
C	2.945792	1.634531	0.605405
C	4.706473	0.242025	1.724204
C	0.831653	1.410579	-0.535624
C	0.143950	0.842143	0.533111
C	0.153046	1.629555	-1.731736
C	-1.858623	0.717395	-0.797193
C	3.009272	-1.902140	0.098445
C	-1.191833	0.496177	0.396721
C	-1.182023	1.290874	-1.861628
C	-4.120829	0.785768	-0.129862
C	1.942603	-2.804774	0.023471
C	-5.263671	0.003901	-0.007300
C	-4.017197	1.985177	0.565602
C	2.188396	-4.036034	-0.539795
C	4.436223	-3.362358	-0.888536
C	3.465834	-4.334507	-1.010128
C	-6.298313	0.423002	0.811547
C	-5.060019	2.387700	1.386477
C	-6.202490	1.613955	1.517688
H	4.257676	0.255222	-0.374840
H	2.390273	1.736212	1.544357
H	3.667552	2.454137	0.579371
H	5.424861	1.061097	1.671626
H	4.200730	0.296539	2.689370
H	5.264976	-0.690313	1.678894
H	0.629229	0.628448	1.473113
H	0.684105	2.072828	-2.563866
H	-1.710759	0.045513	1.233351
H	-1.698806	1.463488	-2.796421
H	0.963348	-2.521299	0.383512
H	-5.331527	-0.926026	-0.556720
H	-3.135285	2.604198	0.468858
H	1.389859	-4.761732	-0.620949
H	5.445771	-3.543691	-1.239342
H	3.695240	-5.289953	-1.459304
H	-7.184062	-0.191915	0.902276
H	-4.974396	3.322776	1.924477
H	-7.009929	1.935688	2.160849

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	1.352621
O1	C6	1.405766
O2	C5	1.422306
O2	C12	1.336486
O3	C15	1.360056
O3	C11	1.369589
N4	C12	1.313894
N4	C20	1.330513
C5	H25	1.093829
C5	C6	1.520011
C5	C7	1.518026
C6	H26	1.095706
C6	H27	1.092414
C7	H30	1.087765
C7	H29	1.091006
C7	H28	1.090745
C8	C9	1.392210
C8	C10	1.392531
C9	C13	1.386582
C9	H31	1.079243
C10	C14	1.383469
C10	H32	1.082107
C11	C13	1.385271
C11	C14	1.385528
C12	C16	1.399340
C13	H33	1.082743
C14	H34	1.081988
C15	C17	1.390117
C15	C18	1.390321
C16	C19	1.376112
C16	H35	1.081170
C17	H36	1.082234
C17	C22	1.384428
C18	C23	1.386845
C18	H37	1.081811
C19	C21	1.393609
C19	H38	1.082074
C20	H39	1.084036
C20	C21	1.378954
C21	H40	1.080400
C22	H41	1.082084
C22	C24	1.387871
C23	H42	1.082193
C23	C24	1.386051
C24	H43	1.081261

Total SCF energy

	Value	Units
Total Energy	-1054.05461447	Eh
Nuclear Repulsion	1905.59302677	Eh
Electronic Energy	-2959.64764123	Eh
One Electron Energy	-5217.39114319	Eh
Two Electron Energy	2257.74350196	Eh
Potential Energy	-2103.59098774	Eh
Kinetic Energy	1049.53637328	Eh
Virial Ratio	2.00430499
Dispersion correction	-0.019067134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.49419	-5.99090	0.50329
y	0.82717	-1.07157	-0.24440
z	6.77635	-6.26379	0.51256
μ [Debye]			1.92867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05461447	Eh
Final Single Point Energy	-1054.0736816
Nuclear Repulsion	1905.59302677	Eh
Dispersion correction	-0.019067134	Eh

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